Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_methanol.com Output=isavuconazole_2113413_PW6B95D3_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-14754.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= 14756. 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 26-Apr-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=methanol) ---------------------------------------------------------------------- 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=3,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01001 SCF Done: E(RPW6B95D3) = -1756.80401966 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32908 -24.89999 -24.89968 -19.35926 -14.57470 Alpha occ. eigenvalues -- -14.51359 -14.50935 -14.49156 -14.47639 -10.42031 Alpha occ. eigenvalues -- -10.40757 -10.39745 -10.39012 -10.38470 -10.38121 Alpha occ. eigenvalues -- -10.37762 -10.37321 -10.37126 -10.36507 -10.36192 Alpha occ. eigenvalues -- -10.35696 -10.35145 -10.34879 -10.34165 -10.34084 Alpha occ. eigenvalues -- -10.33701 -10.33238 -10.32462 -10.31795 -10.29350 Alpha occ. eigenvalues -- -8.11523 -6.05178 -6.04827 -6.04624 -1.26261 Alpha occ. eigenvalues -- -1.25691 -1.12023 -1.10336 -1.02801 -0.94729 Alpha occ. eigenvalues -- -0.94319 -0.91467 -0.90010 -0.87927 -0.86206 Alpha occ. eigenvalues -- -0.85801 -0.83272 -0.79914 -0.79762 -0.77408 Alpha occ. eigenvalues -- -0.76740 -0.74433 -0.69410 -0.68224 -0.65791 Alpha occ. eigenvalues -- -0.65528 -0.64117 -0.63458 -0.62416 -0.61565 Alpha occ. eigenvalues -- -0.59827 -0.58788 -0.57385 -0.56489 -0.55865 Alpha occ. eigenvalues -- -0.54785 -0.53920 -0.52525 -0.51964 -0.51327 Alpha occ. eigenvalues -- -0.49672 -0.49237 -0.48876 -0.48250 -0.47708 Alpha occ. eigenvalues -- -0.47064 -0.46344 -0.45973 -0.45618 -0.45367 Alpha occ. eigenvalues -- -0.44595 -0.44389 -0.43500 -0.43242 -0.42935 Alpha occ. eigenvalues -- -0.42595 -0.40669 -0.40426 -0.39584 -0.38977 Alpha occ. eigenvalues -- -0.38665 -0.38307 -0.37943 -0.36878 -0.35786 Alpha occ. eigenvalues -- -0.35402 -0.34097 -0.33398 -0.32847 -0.32304 Alpha occ. eigenvalues -- -0.31112 -0.30441 -0.29186 -0.28598 -0.27481 Alpha occ. eigenvalues -- -0.26818 -0.25012 -0.19377 Alpha virt. eigenvalues -- -0.15013 -0.06668 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-0.000000 0.000000 -0.000964 0.000060 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017348 4 O 0.000000 0.000000 0.004851 0.007948 -0.000000 0.002834 5 H 0.000000 0.000000 -0.000187 0.000460 -0.000000 -0.000042 6 N 0.000000 -0.042136 -0.030507 0.000066 0.000000 -0.000000 7 N 0.000000 -0.048715 0.003402 -0.000068 -0.000001 -0.000014 8 N 0.000000 0.005671 -0.042722 0.000036 -0.000000 0.000066 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000642 10 N 0.903664 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403331 0.005318 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005978 0.391006 0.001296 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001844 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000421 -0.009826 0.000013 -0.024675 15 C -0.000000 0.000003 0.000144 -0.045786 0.000518 -0.009596 16 C -0.000000 0.000010 0.000089 0.356989 0.005704 -0.000249 17 C 0.000000 0.000009 0.000000 -0.015161 -0.043719 0.000010 18 C -0.000000 0.000007 0.000000 0.006540 0.363263 -0.000014 19 C 0.000000 0.000002 -0.000000 0.000031 -0.032031 0.000208 20 C 0.000000 0.000001 -0.000010 0.003662 0.002998 0.000893 21 C 0.000000 -0.000000 0.000043 0.000634 0.000003 0.347276 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025310 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000473 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005249 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039676 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242845 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039854 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004818 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.670613 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532293 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.495905 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.556305 -0.000143 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000143 0.574973 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494499 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000215 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006206 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006380 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000090 -0.000002 -0.000000 0.000736 43 H -0.000000 0.000006 0.001116 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026480 0.000017 -0.000000 -0.000000 0.000103 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011686 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003013 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004217 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029739 9 N 0.004151 0.000020 0.000001 -0.000003 0.016668 0.000001 10 N 0.000000 -0.000001 0.000552 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000011 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004175 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372577 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028938 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006707 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000128 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.002004 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000046 -0.000621 22 C 0.002271 -0.000003 -0.000000 0.000000 -0.000303 0.000127 23 C 0.359875 0.004656 0.000006 0.000001 0.000611 0.000000 24 C -0.005797 -0.011653 -0.000183 -0.000180 -0.012758 0.000000 25 C -0.005856 -0.036242 0.002928 0.003135 -0.040727 0.000000 26 C 0.002582 0.371990 -0.027462 0.000519 0.004762 0.000000 27 C 0.000100 -0.029795 0.378455 0.004211 0.000451 -0.000000 28 C 0.000001 0.003577 -0.040043 -0.040981 0.003732 0.000000 29 C 0.000002 0.000531 0.004128 0.379124 -0.033044 -0.000000 30 C -0.000198 0.004648 0.000582 -0.027967 0.376280 -0.000000 31 C 0.000000 -0.000215 -0.006206 -0.006380 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000736 37 H 0.458076 0.002432 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002432 0.552538 -0.004712 0.000015 -0.000135 0.000000 39 H -0.000002 -0.004712 0.537906 -0.000136 0.000015 0.000000 40 H 0.000000 0.000015 -0.000136 0.539990 -0.004631 0.000000 41 H -0.000010 -0.000135 0.000015 -0.004631 0.539187 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508524 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016923 43 1 S 0.000866 2 F -0.000000 3 F 0.000158 4 O -0.001664 5 H -0.000291 6 N 0.000081 7 N 0.002733 8 N -0.035297 9 N -0.000016 10 N 0.000000 11 C -0.000246 12 C -0.000641 13 C 0.383716 14 C -0.038508 15 C 0.006133 16 C 0.000044 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000014 21 C -0.002104 22 C 0.000929 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001116 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 -0.016923 43 H 0.518378 Mulliken charges: 1 1 S 0.406327 2 F -0.304274 3 F -0.311809 4 O -0.562901 5 H 0.347974 6 N -0.511183 7 N -0.284064 8 N -0.297292 9 N -0.493774 10 N -0.513577 11 C 0.205134 12 C 0.299946 13 C -0.035162 14 C 0.146483 15 C -0.008265 16 C -0.198047 17 C 0.331876 18 C -0.197818 19 C -0.185652 20 C 0.302714 21 C -0.047264 22 C 0.053117 23 C -0.322248 24 C 0.281439 25 C 0.061524 26 C -0.127960 27 C -0.091055 28 C 0.051092 29 C -0.084900 30 C -0.113618 31 C 0.264027 32 H 0.143833 33 H 0.170181 34 H 0.138805 35 H 0.128370 36 H 0.192099 37 H 0.208936 38 H 0.142330 39 H 0.154172 40 H 0.152755 41 H 0.149945 42 H 0.176269 43 H 0.181516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.406327 2 F -0.304274 3 F -0.311809 4 O -0.214928 6 N -0.511183 7 N -0.284064 8 N -0.297292 9 N -0.493774 10 N -0.513577 11 C 0.348967 12 C 0.470127 13 C 0.322623 14 C 0.146483 15 C -0.008265 16 C -0.059241 17 C 0.331876 18 C -0.069448 19 C -0.185652 20 C 0.302714 21 C 0.144836 22 C 0.053117 23 C -0.113312 24 C 0.281439 25 C 0.061524 26 C 0.014370 27 C 0.063117 28 C 0.051092 29 C 0.067856 30 C 0.036327 31 C 0.264027 Electronic spatial extent (au): = 101774.4529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7064 Y= -9.5754 Z= 6.3594 Tot= 11.5165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.6974 YY= -317.7484 ZZ= -181.6556 XY= -7.9555 XZ= 40.7558 YZ= -38.3577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.3364 YY= -91.7146 ZZ= 44.3782 XY= -7.9555 XZ= 40.7558 YZ= -38.3577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.4603 YYY= -5660.0489 ZZZ= -5141.5884 XYY= -538.9617 XXY= -1381.0204 XXZ= -1137.6129 XZZ= 88.2333 YZZ= -2326.5601 YYZ= -2067.5704 XYZ= 212.5471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7407.1727 YYYY= -80836.0960 ZZZZ= -109820.0345 XXXY= -8267.7709 XXXZ= -5324.4276 YYYX= -10421.2389 YYYZ= -38255.4951 ZZZX= -577.3390 ZZZY= -51840.6314 XXYY= -12305.3947 XXZZ= -12353.0712 YYZZ= -35966.3866 XXYZ= -8929.7734 YYXZ= -832.8123 ZZXY= 221.1235 N-N= 2.824317314206D+03 E-N=-9.757130004320D+03 KE= 1.743636820954D+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 -0.001661403 0.001710894 0.005240465 2 9 -0.002071575 -0.003333422 -0.003522906 3 9 0.003474525 0.003286345 0.003120795 4 8 -0.002647188 0.002198284 0.000079050 5 1 0.002784859 -0.001002783 -0.000341556 6 7 0.000083111 0.001561717 -0.002412375 7 7 0.000317358 -0.001962868 -0.000549381 8 7 -0.001011256 -0.001851326 -0.002011169 9 7 -0.000761837 0.000031249 0.003172956 10 7 -0.000322591 0.000471381 0.001072262 11 6 0.000376447 0.001846936 -0.003199990 12 6 -0.000440497 -0.000016814 0.006034733 13 6 0.001531913 0.000566363 0.004006297 14 6 -0.002336507 -0.005040025 -0.001774456 15 6 0.003136795 0.000903383 0.003137146 16 6 0.000721332 -0.001575508 -0.001729917 17 6 0.000973462 0.004271493 0.003847379 18 6 -0.001327275 -0.007392456 0.000301450 19 6 0.003527081 0.015923669 0.002559617 20 6 -0.007950175 -0.010555508 -0.007477873 21 6 -0.000086924 0.000019014 0.002267398 22 6 0.000684494 -0.003481028 -0.002327349 23 6 0.002337388 -0.004223115 -0.006991906 24 6 0.000101563 0.006948869 -0.000970803 25 6 -0.000351982 0.000359991 0.000803861 26 6 0.000399464 -0.002163669 -0.000486891 27 6 -0.000342169 -0.000808430 0.001707763 28 6 0.000402695 -0.000786784 -0.001244494 29 6 -0.000244346 0.002429687 0.000067716 30 6 0.000040813 0.000503419 -0.000289063 31 6 0.000495663 -0.000590445 -0.001686961 32 1 0.000093559 0.000002181 0.000036360 33 1 0.000080240 0.000744609 0.000232907 34 1 -0.000414895 0.000286615 0.001049103 35 1 0.000275059 -0.000013708 -0.000692300 36 1 0.000379808 0.000062399 -0.000011380 37 1 0.000333932 -0.000019651 -0.000465131 38 1 -0.000315185 0.000837223 0.000482975 39 1 0.000219545 -0.000092881 -0.000875793 40 1 0.000198284 -0.000452604 -0.000559764 41 1 -0.000320001 0.000233351 0.000902976 42 1 0.000085572 -0.000706089 0.000258237 43 1 -0.000449156 0.000870044 -0.000759986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015923669 RMS 0.002846847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009471688 RMS 0.001485206 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=-1.80229213D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03103288 RMS(Int)= 0.00025838 Iteration 2 RMS(Cart)= 0.00048523 RMS(Int)= 0.00002583 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00193 0.00000 -0.00683 -0.00683 3.34430 R2 3.20621 -0.00613 0.00000 -0.01696 -0.01697 3.18924 R3 2.53030 0.00516 0.00000 0.00896 0.00896 2.53926 R4 2.56519 0.00568 0.00000 0.01059 0.01059 2.57578 R5 1.82919 -0.00257 0.00000 -0.00476 -0.00476 1.82443 R6 2.66949 -0.00118 0.00000 -0.00270 -0.00270 2.66679 R7 2.56526 0.00014 0.00000 0.00069 0.00069 2.56596 R8 2.48199 0.00439 0.00000 0.00703 0.00703 2.48902 R9 2.55496 0.00120 0.00000 0.00179 0.00179 2.55675 R10 2.48728 0.00034 0.00000 0.00062 0.00062 2.48791 R11 2.54676 -0.00304 0.00000 -0.00575 -0.00575 2.54101 R12 2.71402 0.00167 0.00000 0.00415 0.00415 2.71817 R13 2.51988 0.00158 0.00000 0.00276 0.00276 2.52264 R14 2.53885 -0.00369 0.00000 -0.00644 -0.00643 2.53242 R15 2.18933 0.00121 0.00000 0.00094 0.00094 2.19027 R16 2.03617 -0.00002 0.00000 -0.00007 -0.00007 2.03610 R17 2.03511 -0.00055 0.00000 -0.00150 -0.00150 2.03360 R18 2.91530 0.00039 0.00000 0.00138 0.00138 2.91668 R19 2.04953 -0.00060 0.00000 -0.00169 -0.00169 2.04784 R20 2.05951 -0.00121 0.00000 -0.00346 -0.00346 2.05605 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95951 R22 2.77323 -0.00011 0.00000 -0.00030 -0.00030 2.77293 R23 2.63511 -0.00086 0.00000 -0.00218 -0.00222 2.63290 R24 2.62816 0.00085 0.00000 0.00189 0.00188 2.63004 R25 2.61480 -0.00038 0.00000 -0.00118 -0.00121 2.61359 R26 2.04042 -0.00033 0.00000 -0.00090 -0.00090 2.03951 R27 2.63914 0.00045 0.00000 0.00091 0.00091 2.64005 R28 2.58329 0.00614 0.00000 0.01219 0.01223 2.59552 R29 2.04964 0.00022 0.00000 0.00062 0.00062 2.05026 R30 2.56539 0.00240 0.00000 0.00485 0.00488 2.57027 R31 2.61736 -0.00269 0.00000 -0.00557 -0.00557 2.61179 R32 2.04221 0.00007 0.00000 0.00018 0.00018 2.04239 R33 2.62455 0.00473 0.00000 0.00990 0.00990 2.63445 R34 2.03624 -0.00030 0.00000 -0.00083 -0.00083 2.03541 R35 2.77456 -0.00008 0.00000 -0.00022 -0.00022 2.77434 R36 2.63973 0.00051 0.00000 0.00109 0.00109 2.64082 R37 2.64073 0.00091 0.00000 0.00196 0.00196 2.64269 R38 2.61166 -0.00047 0.00000 -0.00094 -0.00094 2.61072 R39 2.04432 -0.00092 0.00000 -0.00256 -0.00256 2.04176 R40 2.64080 0.00059 0.00000 0.00130 0.00130 2.64210 R41 2.04262 -0.00064 0.00000 -0.00179 -0.00179 2.04083 R42 2.64089 0.00059 0.00000 0.00127 0.00127 2.64217 R43 2.69893 -0.00064 0.00000 -0.00154 -0.00154 2.69739 R44 2.61167 -0.00094 0.00000 -0.00194 -0.00194 2.60973 R45 2.04283 -0.00055 0.00000 -0.00152 -0.00152 2.04131 R46 2.04183 -0.00060 0.00000 -0.00166 -0.00166 2.04017 A1 1.55115 -0.00037 0.00000 -0.00210 -0.00212 1.54902 A2 1.88803 0.00271 0.00000 0.01673 0.01673 1.90476 A3 1.78673 0.00096 0.00000 0.00585 0.00584 1.79257 A4 1.78190 0.00211 0.00000 0.00760 0.00761 1.78951 A5 1.91384 -0.00016 0.00000 -0.00137 -0.00138 1.91246 A6 2.09835 0.00186 0.00000 0.00848 0.00847 2.10682 A7 2.26004 -0.00168 0.00000 -0.00569 -0.00571 2.25433 A8 1.96070 -0.00168 0.00000 -0.00625 -0.00624 1.95446 A9 2.01521 -0.00238 0.00000 -0.00960 -0.00960 2.00561 A10 2.14782 0.00121 0.00000 0.00492 0.00492 2.15274 A11 2.12013 0.00117 0.00000 0.00468 0.00468 2.12480 A12 1.92689 -0.00053 0.00000 -0.00245 -0.00245 1.92444 A13 2.21646 0.00083 0.00000 0.00470 0.00470 2.22117 A14 2.13983 -0.00030 0.00000 -0.00226 -0.00226 2.13757 A15 1.93791 -0.00119 0.00000 -0.00523 -0.00524 1.93267 A16 1.87603 0.00059 0.00000 0.00588 0.00588 1.88192 A17 1.92015 0.00011 0.00000 -0.00300 -0.00302 1.91713 A18 1.92462 0.00052 0.00000 0.00512 0.00513 1.92975 A19 1.88464 0.00031 0.00000 -0.00077 -0.00079 1.88385 A20 1.92083 -0.00035 0.00000 -0.00205 -0.00205 1.91879 A21 1.83067 -0.00031 0.00000 -0.00120 -0.00118 1.82949 A22 1.93708 0.00019 0.00000 0.00772 0.00771 1.94478 A23 1.95521 0.00112 0.00000 0.00915 0.00913 1.96433 A24 1.91177 0.00081 0.00000 0.00191 0.00186 1.91363 A25 1.98109 -0.00151 0.00000 -0.01440 -0.01440 1.96668 A26 1.84961 -0.00026 0.00000 -0.00277 -0.00283 1.84678 A27 2.09182 -0.00097 0.00000 -0.00314 -0.00314 2.08868 A28 2.10766 0.00196 0.00000 0.00847 0.00847 2.11613 A29 2.07889 -0.00098 0.00000 -0.00466 -0.00468 2.07421 A30 2.08133 -0.00097 0.00000 -0.00625 -0.00633 2.07500 A31 2.13137 -0.00006 0.00000 0.00033 0.00030 2.13167 A32 2.06693 0.00106 0.00000 0.00737 0.00734 2.07428 A33 2.07087 -0.00156 0.00000 -0.00501 -0.00510 2.06577 A34 2.09061 0.00028 0.00000 0.00227 0.00218 2.09279 A35 2.11931 0.00132 0.00000 0.00428 0.00421 2.12352 A36 2.04185 0.00354 0.00000 0.01641 0.01639 2.05824 A37 2.07977 -0.00190 0.00000 -0.00831 -0.00844 2.07133 A38 2.15849 -0.00158 0.00000 -0.00626 -0.00639 2.15210 A39 2.15075 -0.00947 0.00000 -0.03622 -0.03608 2.11467 A40 2.06841 -0.00258 0.00000 -0.01033 -0.01038 2.05803 A41 2.12580 -0.00399 0.00000 -0.01592 -0.01597 2.10983 A42 2.08713 0.00659 0.00000 0.02684 0.02688 2.11401 A43 2.22952 0.00037 0.00000 0.00174 0.00172 2.23124 A44 2.04639 -0.00032 0.00000 -0.00154 -0.00157 2.04483 A45 2.00697 -0.00005 0.00000 0.00011 0.00009 2.00705 A46 1.96540 0.00161 0.00000 0.00632 0.00631 1.97171 A47 2.19037 0.00013 0.00000 0.00037 0.00035 2.19072 A48 2.12636 -0.00174 0.00000 -0.00709 -0.00710 2.11925 A49 1.94626 0.00106 0.00000 0.00443 0.00441 1.95066 A50 2.10417 -0.00099 0.00000 -0.00507 -0.00506 2.09911 A51 2.23272 -0.00007 0.00000 0.00059 0.00060 2.23331 A52 2.00119 -0.00061 0.00000 -0.00231 -0.00233 1.99887 A53 2.08900 0.00122 0.00000 0.00484 0.00484 2.09384 A54 2.19292 -0.00061 0.00000 -0.00247 -0.00247 2.19046 A55 2.12500 -0.00136 0.00000 -0.00550 -0.00550 2.11950 A56 2.08043 0.00038 0.00000 0.00144 0.00144 2.08186 A57 2.07776 0.00098 0.00000 0.00406 0.00406 2.08182 A58 2.10726 -0.00065 0.00000 -0.00264 -0.00264 2.10462 A59 2.10167 0.00075 0.00000 0.00397 0.00397 2.10563 A60 2.07423 -0.00010 0.00000 -0.00132 -0.00132 2.07291 A61 2.09161 -0.00067 0.00000 -0.00268 -0.00268 2.08893 A62 2.10282 -0.00032 0.00000 -0.00269 -0.00269 2.10013 A63 2.08875 0.00099 0.00000 0.00538 0.00538 2.09413 A64 2.09113 0.00153 0.00000 0.00631 0.00631 2.09744 A65 2.09399 -0.00056 0.00000 -0.00234 -0.00234 2.09165 A66 2.09807 -0.00097 0.00000 -0.00397 -0.00397 2.09410 A67 2.09322 -0.00106 0.00000 -0.00459 -0.00459 2.08863 A68 2.08793 0.00105 0.00000 0.00551 0.00551 2.09344 A69 2.10203 0.00001 0.00000 -0.00091 -0.00092 2.10111 A70 2.10538 -0.00013 0.00000 -0.00046 -0.00046 2.10493 A71 2.07258 0.00086 0.00000 0.00516 0.00516 2.07773 A72 2.10522 -0.00073 0.00000 -0.00470 -0.00470 2.10052 A73 3.13983 0.00011 0.00000 0.00561 0.00561 3.14544 A74 3.14128 0.00000 0.00000 0.00020 0.00020 3.14148 D1 -0.00169 -0.00011 0.00000 -0.00760 -0.00759 -0.00928 D2 3.09103 -0.00035 0.00000 -0.01714 -0.01718 3.07385 D3 -0.00538 0.00018 0.00000 0.01048 0.01046 0.00508 D4 3.12667 0.00012 0.00000 0.00582 0.00581 3.13248 D5 -2.87864 -0.00059 0.00000 0.00358 0.00358 -2.87506 D6 -0.81561 0.00028 0.00000 0.00907 0.00903 -0.80657 D7 1.24805 0.00081 0.00000 0.01669 0.01672 1.26477 D8 0.00458 -0.00012 0.00000 -0.00322 -0.00320 0.00138 D9 3.13899 -0.00010 0.00000 -0.00380 -0.00380 3.13519 D10 -0.01487 0.00007 0.00000 0.00292 0.00292 -0.01194 D11 3.12811 0.00018 0.00000 0.00552 0.00552 3.13363 D12 -0.01620 -0.00006 0.00000 -0.00014 -0.00014 -0.01635 D13 -3.01382 -0.00002 0.00000 -0.00884 -0.00888 -3.02271 D14 0.00723 0.00009 0.00000 0.00209 0.00207 0.00931 D15 -3.12730 0.00007 0.00000 0.00265 0.00266 -3.12465 D16 0.02063 -0.00005 0.00000 -0.00199 -0.00198 0.01865 D17 -3.12227 -0.00015 0.00000 -0.00445 -0.00443 -3.12670 D18 3.00089 0.00032 0.00000 0.00933 0.00930 3.01018 D19 -0.14202 0.00022 0.00000 0.00687 0.00685 -0.13517 D20 1.72211 0.00044 0.00000 0.02068 0.02068 1.74278 D21 -0.38432 0.00015 0.00000 0.01378 0.01379 -0.37053 D22 -2.47577 0.00015 0.00000 0.01445 0.01447 -2.46131 D23 -1.24349 0.00025 0.00000 0.00927 0.00926 -1.23423 D24 2.93327 -0.00005 0.00000 0.00238 0.00237 2.93564 D25 0.84182 -0.00005 0.00000 0.00305 0.00305 0.84486 D26 0.00855 0.00002 0.00000 0.00244 0.00241 0.01096 D27 -3.08621 0.00019 0.00000 0.01136 0.01134 -3.07487 D28 -0.01304 0.00015 0.00000 0.00592 0.00590 -0.00714 D29 3.14026 0.00008 0.00000 0.00125 0.00122 3.14149 D30 1.21162 -0.00021 0.00000 -0.01131 -0.01132 1.20030 D31 -0.86847 -0.00066 0.00000 -0.02068 -0.02067 -0.88914 D32 -2.93173 0.00007 0.00000 -0.00933 -0.00931 -2.94105 D33 -2.99408 0.00010 0.00000 -0.00401 -0.00403 -2.99811 D34 1.20900 -0.00035 0.00000 -0.01338 -0.01337 1.19563 D35 -0.85426 0.00038 0.00000 -0.00203 -0.00202 -0.85628 D36 -0.89479 0.00018 0.00000 -0.00396 -0.00397 -0.89876 D37 -2.97489 -0.00028 0.00000 -0.01332 -0.01332 -2.98821 D38 1.24504 0.00045 0.00000 -0.00197 -0.00197 1.24307 D39 -0.08278 0.00054 0.00000 0.03798 0.03798 -0.04480 D40 -3.11812 0.00045 0.00000 0.03094 0.03092 -3.08721 D41 1.93044 0.00075 0.00000 0.04210 0.04212 1.97256 D42 -1.10490 0.00066 0.00000 0.03505 0.03505 -1.06985 D43 -2.20935 -0.00077 0.00000 0.02416 0.02417 -2.18518 D44 1.03849 -0.00086 0.00000 0.01712 0.01710 1.05560 D45 0.09497 -0.00024 0.00000 0.00767 0.00765 0.10262 D46 -3.01847 -0.00050 0.00000 -0.00681 -0.00683 -3.02529 D47 -1.97447 0.00042 0.00000 0.01272 0.01276 -1.96171 D48 1.19528 0.00016 0.00000 -0.00176 -0.00172 1.19356 D49 2.20988 0.00048 0.00000 0.02064 0.02062 2.23050 D50 -0.90355 0.00021 0.00000 0.00616 0.00614 -0.89741 D51 -3.06816 -0.00024 0.00000 -0.01164 -0.01162 -3.07978 D52 -0.01846 0.00023 0.00000 0.00752 0.00753 -0.01093 D53 -0.03107 0.00002 0.00000 -0.00391 -0.00392 -0.03499 D54 3.01863 0.00050 0.00000 0.01525 0.01523 3.03386 D55 0.05242 -0.00008 0.00000 -0.00242 -0.00243 0.04999 D56 3.12990 0.00020 0.00000 0.00714 0.00714 3.13704 D57 -2.98369 -0.00016 0.00000 -0.00949 -0.00953 -2.99322 D58 0.09378 0.00012 0.00000 0.00007 0.00004 0.09383 D59 -3.14016 -0.00040 0.00000 -0.01701 -0.01693 3.12610 D60 -0.07305 0.00026 0.00000 0.00694 0.00696 -0.06609 D61 0.08993 -0.00080 0.00000 -0.03512 -0.03510 0.05483 D62 -3.12615 -0.00015 0.00000 -0.01117 -0.01121 -3.13736 D63 -3.10566 0.00061 0.00000 0.02126 0.02132 -3.08434 D64 0.11697 -0.00007 0.00000 -0.00278 -0.00275 0.11423 D65 0.11125 0.00002 0.00000 -0.00265 -0.00263 0.10861 D66 -2.94930 -0.00065 0.00000 -0.02669 -0.02670 -2.97600 D67 -0.04711 -0.00008 0.00000 -0.00230 -0.00231 -0.04941 D68 3.00944 0.00062 0.00000 0.02289 0.02292 3.03236 D69 3.02069 0.00043 0.00000 0.01386 0.01381 3.03450 D70 -0.05461 0.00007 0.00000 0.00370 0.00368 -0.05092 D71 0.09162 0.00010 0.00000 0.00364 0.00363 0.09525 D72 -3.10308 -0.00007 0.00000 -0.00635 -0.00634 -3.10942 D73 -3.07759 0.00035 0.00000 0.01782 0.01781 -3.05977 D74 0.01090 0.00018 0.00000 0.00783 0.00784 0.01874 D75 0.01166 -0.00021 0.00000 -0.01172 -0.01173 -0.00007 D76 3.14074 -0.00012 0.00000 -0.00667 -0.00670 3.13404 D77 -3.11951 -0.00014 0.00000 -0.00661 -0.00661 -3.12612 D78 0.00956 -0.00005 0.00000 -0.00156 -0.00157 0.00799 D79 -3.05110 -0.00001 0.00000 -0.00096 -0.00096 -3.05206 D80 0.08952 -0.00000 0.00000 -0.00060 -0.00060 0.08893 D81 0.10359 -0.00009 0.00000 -0.00620 -0.00620 0.09739 D82 -3.03898 -0.00008 0.00000 -0.00583 -0.00583 -3.04481 D83 -3.13835 -0.00002 0.00000 -0.00070 -0.00070 -3.13905 D84 0.01218 -0.00005 0.00000 -0.00220 -0.00220 0.00998 D85 0.00421 -0.00002 0.00000 -0.00107 -0.00106 0.00315 D86 -3.12845 -0.00006 0.00000 -0.00256 -0.00256 -3.13101 D87 3.13844 0.00003 0.00000 0.00116 0.00116 3.13960 D88 -0.00255 0.00003 0.00000 0.00128 0.00128 -0.00126 D89 -0.00409 0.00003 0.00000 0.00151 0.00151 -0.00258 D90 3.13810 0.00004 0.00000 0.00163 0.00164 3.13974 D91 -0.00136 -0.00000 0.00000 -0.00009 -0.00009 -0.00144 D92 -3.13987 -0.00001 0.00000 -0.00051 -0.00051 -3.14038 D93 3.13144 0.00004 0.00000 0.00141 0.00141 3.13285 D94 -0.00707 0.00002 0.00000 0.00099 0.00099 -0.00608 D95 -0.00166 0.00002 0.00000 0.00081 0.00081 -0.00085 D96 3.14158 0.00000 0.00000 0.00012 0.00012 -3.14148 D97 3.13687 0.00003 0.00000 0.00122 0.00122 3.13809 D98 -0.00307 0.00001 0.00000 0.00053 0.00053 -0.00254 D99 0.00178 -0.00001 0.00000 -0.00037 -0.00037 0.00141 D100 -3.14048 -0.00001 0.00000 -0.00065 -0.00065 -3.14113 D101 -3.14147 0.00001 0.00000 0.00033 0.00033 -3.14115 D102 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D103 0.00113 -0.00002 0.00000 -0.00081 -0.00081 0.00032 D104 -3.14108 -0.00002 0.00000 -0.00093 -0.00093 3.14118 D105 -3.13979 -0.00001 0.00000 -0.00053 -0.00053 -3.14032 D106 0.00119 -0.00002 0.00000 -0.00065 -0.00065 0.00054 Item Value Threshold Converged? Maximum Force 0.009472 0.000002 NO RMS Force 0.001485 0.000001 NO Maximum Displacement 0.161727 0.000006 NO RMS Displacement 0.031194 0.000004 NO Predicted change in Energy=-9.201724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234464 5.328141 7.764782 2 9 0 -0.208750 7.370330 1.456812 3 9 0 3.079731 10.106167 4.803629 4 8 0 2.778952 5.893462 5.079268 5 1 0 1.832166 5.708107 5.042812 6 7 0 4.828904 6.235321 1.508949 7 7 0 4.805516 8.234041 2.551873 8 7 0 4.712127 7.227411 3.451048 9 7 0 1.904569 7.705007 8.764569 10 7 0 -0.157202 9.190609 15.908434 11 6 0 4.879729 7.588374 1.406929 12 6 0 4.714103 6.046795 2.807453 13 6 0 4.463159 7.504204 4.840425 14 6 0 2.973797 7.287335 5.182446 15 6 0 2.079877 8.067234 4.160024 16 6 0 1.275578 7.361039 3.268065 17 6 0 0.549324 8.063139 2.323370 18 6 0 0.542457 9.459842 2.292879 19 6 0 1.383776 10.126156 3.150015 20 6 0 2.157535 9.451843 4.042511 21 6 0 2.615421 7.809112 6.506264 22 6 0 2.240662 7.092491 7.627075 23 6 0 1.785777 5.492903 9.383352 24 6 0 1.654042 6.831570 9.749559 25 6 0 1.267740 7.317529 11.079964 26 6 0 1.102476 6.441634 12.156256 27 6 0 0.735625 6.917801 13.400167 28 6 0 0.529664 8.288442 13.583794 29 6 0 0.695077 9.173478 12.514103 30 6 0 1.061332 8.686895 11.274635 31 6 0 0.150695 8.784047 14.867626 32 1 0 4.980461 8.108158 0.468527 33 1 0 4.634489 5.106555 3.324830 34 1 0 1.251420 6.282246 3.247222 35 1 0 -0.160344 9.962862 1.637012 36 1 0 2.630051 8.882211 6.634120 37 1 0 1.624618 4.620140 9.993633 38 1 0 1.265764 5.380727 12.032998 39 1 0 0.610161 6.237303 14.229324 40 1 0 0.535406 10.231788 12.660232 41 1 0 1.191732 9.360354 10.440962 42 1 0 4.751898 8.531160 5.031017 43 1 0 5.051022 6.832044 5.462035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066139 0.000000 3 F 5.684403 5.431399 0.000000 4 O 2.797863 4.922366 4.232413 0.000000 5 H 2.777650 4.448339 4.577833 0.965447 0.000000 6 N 6.832975 5.164197 5.375683 4.131144 4.663323 7 N 6.498383 5.204616 3.399057 3.996623 4.628815 8 N 5.324879 5.311538 3.575112 2.857916 3.624385 9 N 2.599595 7.614554 4.778663 4.198533 4.224254 10 N 9.325116 14.565900 11.603132 11.694571 11.582190 11 C 7.247646 5.093393 4.595306 4.557638 5.103203 12 C 5.589292 5.273562 4.809822 2.988221 3.662936 13 C 4.272492 5.770051 2.947107 2.342666 3.192028 14 C 3.324683 4.900596 2.846144 1.411202 1.953658 15 C 4.529990 3.609826 2.360335 2.461503 2.531038 16 C 5.027186 2.341784 3.626107 2.773873 2.488313 17 C 6.318930 1.343720 4.090062 4.156165 3.819322 18 C 7.062264 2.372632 3.627583 5.048261 4.827110 19 C 6.711236 3.605226 2.368776 4.856360 4.827306 20 C 5.555730 4.076499 1.363042 3.758071 3.888704 21 C 2.807883 5.802193 2.896725 2.394321 2.677573 22 C 1.769727 6.644469 4.214039 2.866836 2.960034 23 C 1.687671 8.386471 6.628000 4.435311 4.346119 24 C 2.556663 8.516449 6.100640 4.894598 4.842248 25 C 3.985305 9.735906 7.102972 6.349810 6.273438 26 C 4.669722 10.819422 8.449820 7.293478 7.188295 27 C 6.044097 11.989177 9.463667 8.629126 8.515348 28 C 6.747639 12.184083 9.321925 9.117137 9.016819 29 C 6.301776 11.239747 8.124524 8.389148 8.313961 30 C 4.997653 9.986796 6.925474 7.009712 6.950034 31 C 8.169196 13.489912 10.564624 10.539220 10.431477 32 H 8.276734 5.333761 5.137890 5.568703 6.049470 33 H 5.051970 5.663138 5.440610 2.672133 3.341608 34 H 4.720704 2.553740 4.515251 2.416796 1.972574 35 H 8.047690 2.599238 4.532779 6.086757 5.802802 36 H 3.750506 6.095006 2.247438 3.372292 3.639205 37 H 2.416806 9.154348 7.690902 5.206228 5.073201 38 H 4.377078 10.862247 8.825193 7.134914 7.020733 39 H 6.727201 12.848791 10.483826 9.409857 9.282529 40 H 7.134282 11.586990 8.259273 9.018070 8.953791 41 H 4.950552 9.307873 5.991686 6.579237 6.548976 42 H 4.906147 6.223383 2.308353 3.294282 4.061355 43 H 3.936669 6.633005 3.878062 2.487920 3.435115 6 7 8 9 10 6 N 0.000000 7 N 2.254578 0.000000 8 N 2.183948 1.352975 0.000000 9 N 7.959632 6.876988 6.028597 0.000000 10 N 15.522247 14.280802 13.518542 7.582395 0.000000 11 C 1.357845 1.316545 2.082500 7.937257 15.434748 12 C 1.317131 2.204025 1.344646 6.791935 14.326509 13 C 3.583653 2.426385 1.438391 4.688881 12.111668 14 C 4.247674 3.342358 2.454204 3.761556 11.334568 15 C 4.235712 3.169082 2.852488 4.622096 12.012145 16 C 4.121633 3.706147 3.444011 5.543059 12.852202 17 C 4.724300 4.265747 4.393066 6.591964 13.650066 18 C 5.420859 4.443347 4.869420 6.842337 13.636178 19 C 5.449826 3.955525 4.423942 6.136482 12.885151 20 C 4.888882 3.273660 3.438585 5.041156 12.092409 21 C 5.687661 4.540297 3.750853 2.369829 9.899331 22 C 6.698150 5.799939 4.854436 1.334925 8.873147 23 C 8.474552 7.956241 6.838441 2.300089 7.747573 24 C 8.851154 7.981567 7.012832 1.340098 6.839401 25 C 10.269246 9.278157 8.370919 2.432436 5.371499 26 C 11.282463 10.448416 9.456620 3.707156 4.818972 27 C 12.594514 11.661132 10.718834 4.845090 3.500599 28 C 12.980781 11.831702 11.013235 5.045364 2.586433 29 C 12.117537 10.817776 10.102615 4.204555 3.499736 30 C 10.750509 9.503187 8.755964 2.824108 4.817742 31 C 14.381790 13.177542 12.392256 6.441095 1.159040 32 H 2.147781 2.094464 3.121402 8.857085 16.308218 33 H 2.146936 3.226125 2.126026 6.617793 14.070781 34 H 3.977712 4.113954 3.593240 5.735153 13.067099 35 H 6.229251 5.337187 5.874895 7.756536 14.292301 36 H 6.173197 4.670922 4.147933 2.539871 9.689003 37 H 9.212281 8.863305 7.689993 3.332472 7.684330 38 H 11.143694 10.514893 9.430670 4.061154 5.617742 39 H 13.401707 12.567849 11.574873 5.804584 3.482854 40 H 12.599881 11.153643 10.548950 4.841015 3.480599 41 H 10.137836 8.750185 8.111814 2.461423 5.633976 42 H 4.204970 2.497460 2.048816 4.767518 11.952085 43 H 4.004036 3.239585 2.077314 4.644240 11.908639 11 12 13 14 15 11 C 0.000000 12 C 2.089345 0.000000 13 C 3.459698 2.513959 0.000000 14 C 4.240015 3.195027 1.543440 0.000000 15 C 3.955756 3.584797 2.541649 1.566104 0.000000 16 C 4.062685 3.709832 3.557174 2.560124 1.393269 17 C 4.451704 4.652457 4.686798 3.828087 2.390796 18 C 4.806165 5.414453 5.068177 4.356695 2.790923 19 C 4.658365 5.277273 4.383459 3.836384 2.396630 20 C 4.222457 4.433481 3.121837 2.578920 1.391755 21 C 5.583819 4.603415 2.506417 1.467372 2.420388 22 C 6.775012 5.517259 3.588094 2.559622 3.605055 23 C 8.808340 7.219719 5.643748 4.720063 5.830680 24 C 8.976485 7.627102 5.695891 4.775773 5.740305 25 C 10.328961 9.051333 7.012660 6.139403 7.007653 26 C 11.451230 10.029948 8.120629 7.269875 8.218127 27 C 12.706731 11.348680 9.354548 8.525076 9.407893 28 C 12.949487 11.775570 9.619455 8.806740 9.552986 29 C 11.974689 10.961194 8.710353 7.905903 8.540028 30 C 10.637599 9.591978 7.373618 6.536900 7.213813 31 C 14.317253 13.181995 10.989999 10.198665 10.903591 32 H 1.077460 3.129015 4.443631 5.188591 4.694913 33 H 3.146094 1.076136 2.841672 3.311259 3.998651 34 H 4.272853 3.498429 3.787710 2.778827 2.169270 35 H 5.576152 6.361269 6.138700 5.436119 3.870089 36 H 5.835973 5.198676 2.911448 2.183838 2.662335 37 H 9.650784 7.951191 6.552151 5.664074 6.791223 38 H 11.438872 9.871442 8.152643 7.313180 8.358458 39 H 13.581915 12.138277 10.227514 9.409323 10.339222 40 H 12.348992 11.491429 9.166043 8.398384 8.906415 41 H 9.917408 9.036439 6.746372 5.926648 6.473882 42 H 3.746892 3.334327 1.083668 2.175241 2.848430 43 H 4.128590 2.788716 1.088016 2.144836 3.471113 16 17 18 19 20 16 C 0.000000 17 C 1.383053 0.000000 18 C 2.427638 1.397053 0.000000 19 C 2.769750 2.373961 1.373490 0.000000 20 C 2.397723 2.733183 2.381125 1.360129 0.000000 21 C 3.532971 4.672247 4.977420 4.260288 2.996382 22 C 4.472637 5.650847 6.077985 5.475532 4.292150 23 C 6.414590 7.614346 8.219322 7.777090 6.658527 24 C 6.514088 7.608249 7.984079 7.381147 6.299979 25 C 7.812025 8.817596 9.073501 8.413439 7.407616 26 C 8.937293 9.981027 10.330025 9.734845 8.718220 27 C 10.156156 11.137412 11.396102 10.760078 9.798414 28 C 10.384158 11.262695 11.351525 10.628756 9.748823 29 C 9.439869 10.252079 10.226374 9.437587 8.601403 30 C 8.118433 8.987567 9.029874 8.257414 7.354619 31 C 11.740533 12.571275 12.598986 11.858505 11.029799 32 H 4.703377 4.803899 4.985096 4.919231 4.748448 33 H 4.045764 5.141292 6.063065 5.982816 5.052909 34 H 1.079265 2.125563 3.392715 3.847416 3.391146 35 H 3.389939 2.140949 1.084952 2.167983 3.379369 36 H 3.934322 4.856220 4.851606 3.903792 2.695216 37 H 7.271012 8.476050 9.159443 8.786883 7.684087 38 H 8.985866 10.098786 10.584530 10.071763 9.012054 39 H 11.038785 12.045294 12.363983 11.767445 10.793460 40 H 9.848953 10.561911 10.396056 9.548567 8.803677 41 H 7.446794 8.245650 8.174516 7.333570 6.471578 42 H 4.069642 5.021158 5.106784 4.174497 2.924982 43 H 4.398558 5.624241 6.105410 5.444750 4.153391 21 22 23 24 25 21 C 0.000000 22 C 1.382102 0.000000 23 C 3.785600 2.418700 0.000000 24 C 3.521193 2.217463 1.394091 0.000000 25 C 4.793395 3.594393 2.544821 1.468116 0.000000 26 C 6.006779 4.715141 3.009317 2.499693 1.397464 27 C 7.200970 5.968605 4.389528 3.765351 2.413767 28 C 7.394023 6.311919 5.199671 4.253006 2.785066 29 C 6.453165 5.531941 4.953571 3.747913 2.414383 30 C 5.091469 4.151823 3.781978 2.473741 1.398451 31 C 8.771416 7.723658 6.601695 5.680389 4.212463 32 H 6.491311 7.731939 9.824442 9.941443 11.269960 33 H 4.637022 5.308829 6.705976 7.289437 8.738737 34 H 3.848789 4.562698 6.209726 6.537909 7.900882 35 H 6.004426 7.062912 9.152798 8.883153 9.909923 36 H 1.080788 2.083430 4.445051 3.855345 4.906083 37 H 4.828350 3.477445 1.077093 2.225052 2.929741 38 H 6.185742 4.826253 2.702521 2.733093 2.158582 39 H 8.132484 6.854164 5.041790 4.638010 3.393783 40 H 6.933047 6.172176 5.895626 4.613551 3.395065 41 H 4.462632 3.763165 4.053222 2.662051 2.141783 42 H 2.694856 3.887878 6.080436 5.894910 7.085339 43 H 2.824399 3.557156 5.275590 5.470132 6.790438 26 27 28 29 30 26 C 0.000000 27 C 1.381532 0.000000 28 C 2.403473 1.398140 0.000000 29 C 2.785139 2.423806 1.398174 0.000000 30 C 2.412498 2.784541 2.402843 1.381009 0.000000 31 C 3.707332 2.445087 1.427398 2.446851 3.707867 32 H 12.426547 13.662463 13.851077 12.829470 11.509408 33 H 9.604771 10.954185 11.498711 10.793589 9.422616 34 H 8.911705 10.185886 10.554169 9.723365 8.381995 35 H 11.164598 12.183882 12.083270 10.939195 9.798182 36 H 6.227671 7.295694 7.284378 6.197028 4.902388 37 H 2.875310 4.204049 5.248297 5.286748 4.300786 38 H 1.080453 2.124334 3.376628 3.865502 3.398184 39 H 2.140499 1.079963 2.151827 3.401517 3.864485 40 H 3.865337 3.401486 2.151649 1.080217 2.140834 41 H 3.386610 3.864065 3.385960 2.139977 1.079611 42 H 8.273659 9.422105 9.541288 8.536214 7.254467 43 H 7.781775 9.035704 9.408866 8.613259 7.290022 31 32 33 34 35 31 C 0.000000 32 H 15.202549 0.000000 33 H 12.917604 4.157858 0.000000 34 H 11.937520 4.996083 3.582378 0.000000 35 H 13.286666 5.588664 7.030140 4.258261 0.000000 36 H 8.599270 6.643652 5.405992 4.486817 5.824535 37 H 6.577718 10.684361 7.332725 6.958156 10.077891 38 H 4.567393 12.448889 9.341075 8.831920 11.450165 39 H 2.665416 14.558817 11.678262 11.000900 13.154459 40 H 2.667685 13.149372 11.411408 10.233100 11.048429 41 H 4.583802 10.741132 8.977011 7.824846 8.927523 42 H 10.862499 4.587753 3.827895 4.526907 6.139965 43 H 10.783722 5.154470 2.778211 4.432229 7.182699 36 37 38 39 40 36 H 0.000000 37 H 5.519281 0.000000 38 H 6.577959 2.205965 0.000000 39 H 8.292323 4.646011 2.446913 0.000000 40 H 6.520961 6.307751 4.945669 4.292266 0.000000 41 H 4.097491 4.780912 4.286897 4.944022 2.472918 42 H 2.682426 7.050072 8.432443 10.345271 8.881209 43 H 3.382021 6.096568 7.720885 9.845828 9.152218 41 42 43 41 H 0.000000 42 H 6.529154 0.000000 43 H 6.787944 1.778271 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356743 0.0584666 0.0556866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8697373183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8344925269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.033504 0.016619 -0.009695 Rot= 0.999999 -0.000285 -0.000090 0.001082 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3231 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3179 1133. Error on total polarization charges = 0.01000 SCF Done: E(RPW6B95D3) = -1756.80518439 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000401150 0.001736936 0.002619412 2 9 -0.001552925 -0.001209189 -0.001290734 3 9 0.002400986 0.002006570 0.002861428 4 8 -0.000200759 0.002125231 0.001284671 5 1 0.000510006 -0.000044972 0.000105357 6 7 0.000401478 -0.000865512 -0.001236566 7 7 0.000299120 0.001411540 0.001280518 8 7 -0.000501210 0.000740793 -0.002771107 9 7 -0.000824101 -0.001301726 0.003014974 10 7 -0.000005593 -0.000136281 0.000072421 11 6 -0.000372449 -0.001588754 0.002084081 12 6 0.000071447 0.000535231 0.000326825 13 6 0.000944560 0.000016347 0.001339296 14 6 -0.001872699 -0.002163379 -0.003014801 15 6 0.003163077 0.000371516 0.002973088 16 6 -0.000227160 -0.000587219 -0.000777343 17 6 0.001129922 0.003444280 0.001032322 18 6 -0.000463096 -0.006521088 -0.000110203 19 6 0.001649237 0.009705934 0.001065254 20 6 -0.005550684 -0.007652298 -0.004034149 21 6 -0.000083194 -0.000195709 0.001438852 22 6 0.000790072 -0.001231646 -0.003414755 23 6 0.000510242 -0.002851897 -0.003655350 24 6 0.000265859 0.004719213 0.000116309 25 6 -0.000150431 -0.000108043 0.000394153 26 6 0.000174062 -0.000284227 -0.000644472 27 6 -0.000198724 0.000520290 0.000629535 28 6 0.000177428 -0.000773731 -0.000399047 29 6 -0.000168577 0.000372424 0.000432541 30 6 0.000270000 -0.000654365 -0.000552777 31 6 -0.000054340 0.000439302 0.000087111 32 1 -0.000087413 -0.000050553 0.000195894 33 1 -0.000006024 0.000042900 -0.000298418 34 1 -0.000386196 0.000177370 -0.000095813 35 1 -0.000043726 -0.000030973 -0.000350560 36 1 0.000223528 0.000292686 -0.000410934 37 1 0.000048352 -0.000041639 0.000119767 38 1 -0.000062943 0.000097902 0.000081949 39 1 0.000006855 0.000038514 -0.000050334 40 1 0.000021339 -0.000106819 -0.000024801 41 1 -0.000037918 0.000112519 0.000021795 42 1 -0.000009098 -0.000456430 -0.000317154 43 1 0.000202840 -0.000051049 -0.000128236 ------------------------------------------------------------------- Cartesian Forces: Max 0.009705934 RMS 0.001844702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005595883 RMS 0.000865380 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-03 DEPred=-9.20D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3500D-01 Trust test= 1.27D+00 RLast= 1.45D-01 DXMaxT set to 4.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00271 0.01185 0.01199 0.01215 Eigenvalues --- 0.01382 0.01528 0.01607 0.01644 0.01716 Eigenvalues --- 0.01719 0.01756 0.01840 0.01874 0.01988 Eigenvalues --- 0.02084 0.02122 0.02123 0.02135 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02239 Eigenvalues --- 0.02256 0.02259 0.02266 0.02270 0.02285 Eigenvalues --- 0.02320 0.02354 0.02412 0.02499 0.02516 Eigenvalues --- 0.02551 0.02590 0.04560 0.05536 0.05663 Eigenvalues --- 0.06455 0.07738 0.09187 0.12630 0.12849 Eigenvalues --- 0.15969 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16443 0.17170 0.17944 0.22002 0.22012 Eigenvalues --- 0.22077 0.22973 0.23453 0.23485 0.23664 Eigenvalues --- 0.23822 0.24056 0.24408 0.24782 0.24904 Eigenvalues --- 0.24968 0.24974 0.24980 0.24998 0.24999 Eigenvalues --- 0.25000 0.26260 0.27905 0.28157 0.29106 Eigenvalues --- 0.34619 0.34901 0.35443 0.35459 0.35788 Eigenvalues --- 0.35872 0.35889 0.35916 0.35951 0.35970 Eigenvalues --- 0.36024 0.36038 0.36296 0.36315 0.36366 Eigenvalues --- 0.40084 0.41281 0.42151 0.42883 0.42933 Eigenvalues --- 0.43312 0.44161 0.44966 0.46078 0.46148 Eigenvalues --- 0.46969 0.47175 0.47279 0.47623 0.47959 Eigenvalues --- 0.48927 0.49292 0.52076 0.52432 0.52676 Eigenvalues --- 0.53939 0.54204 0.54426 0.56328 0.57314 Eigenvalues --- 0.60340 0.64026 1.28791 RFO step: Lambda=-1.84391186D-03 EMin= 2.29928172D-03 Quartic linear search produced a step of 0.41446. Iteration 1 RMS(Cart)= 0.09047919 RMS(Int)= 0.00446329 Iteration 2 RMS(Cart)= 0.00730357 RMS(Int)= 0.00008844 Iteration 3 RMS(Cart)= 0.00004408 RMS(Int)= 0.00008524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34430 -0.00131 -0.00283 -0.01107 -0.01391 3.33039 R2 3.18924 -0.00247 -0.00703 -0.02098 -0.02802 3.16121 R3 2.53926 0.00233 0.00371 0.01168 0.01540 2.55466 R4 2.57578 0.00419 0.00439 0.01817 0.02256 2.59834 R5 1.82443 -0.00050 -0.00197 -0.00443 -0.00640 1.81803 R6 2.66679 -0.00220 -0.00112 -0.00902 -0.01014 2.65664 R7 2.56596 -0.00017 0.00029 0.00008 0.00035 2.56631 R8 2.48902 -0.00047 0.00291 0.00358 0.00649 2.49551 R9 2.55675 -0.00145 0.00074 -0.00275 -0.00199 2.55476 R10 2.48791 0.00018 0.00026 0.00079 0.00104 2.48895 R11 2.54101 0.00010 -0.00238 -0.00351 -0.00588 2.53513 R12 2.71817 0.00032 0.00172 0.00385 0.00557 2.72373 R13 2.52264 0.00208 0.00115 0.00702 0.00817 2.53081 R14 2.53242 -0.00192 -0.00267 -0.00900 -0.01165 2.52077 R15 2.19027 0.00002 0.00039 0.00064 0.00103 2.19129 R16 2.03610 -0.00020 -0.00003 -0.00086 -0.00088 2.03522 R17 2.03360 -0.00018 -0.00062 -0.00169 -0.00231 2.03129 R18 2.91668 0.00078 0.00057 0.00487 0.00544 2.92212 R19 2.04784 -0.00049 -0.00070 -0.00309 -0.00379 2.04405 R20 2.05605 0.00007 -0.00143 -0.00196 -0.00339 2.05266 R21 2.95951 -0.00106 0.00047 -0.00502 -0.00455 2.95496 R22 2.77293 0.00000 -0.00012 -0.00019 -0.00032 2.77262 R23 2.63290 0.00049 -0.00092 -0.00018 -0.00121 2.63169 R24 2.63004 -0.00078 0.00078 -0.00105 -0.00018 2.62986 R25 2.61359 -0.00014 -0.00050 -0.00158 -0.00227 2.61132 R26 2.03951 -0.00017 -0.00037 -0.00125 -0.00163 2.03789 R27 2.64005 -0.00178 0.00038 -0.00505 -0.00475 2.63529 R28 2.59552 0.00373 0.00507 0.01863 0.02380 2.61932 R29 2.05026 0.00022 0.00026 0.00131 0.00157 2.05183 R30 2.57027 0.00218 0.00202 0.00939 0.01160 2.58187 R31 2.61179 -0.00132 -0.00231 -0.00755 -0.00986 2.60194 R32 2.04239 0.00024 0.00007 0.00110 0.00117 2.04357 R33 2.63445 0.00270 0.00410 0.01456 0.01866 2.65311 R34 2.03541 0.00009 -0.00034 -0.00016 -0.00051 2.03490 R35 2.77434 -0.00010 -0.00009 -0.00056 -0.00065 2.77368 R36 2.64082 -0.00006 0.00045 0.00054 0.00099 2.64182 R37 2.64269 -0.00041 0.00081 -0.00002 0.00079 2.64348 R38 2.61072 0.00053 -0.00039 0.00098 0.00059 2.61130 R39 2.04176 -0.00012 -0.00106 -0.00213 -0.00319 2.03857 R40 2.64210 -0.00040 0.00054 -0.00038 0.00016 2.64227 R41 2.04083 -0.00006 -0.00074 -0.00142 -0.00216 2.03868 R42 2.64217 -0.00006 0.00053 0.00063 0.00116 2.64333 R43 2.69739 0.00027 -0.00064 -0.00008 -0.00072 2.69667 R44 2.60973 0.00033 -0.00081 -0.00032 -0.00112 2.60861 R45 2.04131 -0.00011 -0.00063 -0.00143 -0.00205 2.03926 R46 2.04017 0.00005 -0.00069 -0.00088 -0.00157 2.03860 A1 1.54902 0.00070 -0.00088 0.00211 0.00119 1.55021 A2 1.90476 0.00025 0.00694 0.01297 0.01991 1.92467 A3 1.79257 -0.00147 0.00242 -0.00467 -0.00226 1.79031 A4 1.78951 -0.00159 0.00316 -0.00514 -0.00196 1.78755 A5 1.91246 0.00101 -0.00057 0.00490 0.00428 1.91674 A6 2.10682 -0.00074 0.00351 0.00200 0.00541 2.11223 A7 2.25433 -0.00024 -0.00237 -0.00426 -0.00676 2.24758 A8 1.95446 0.00029 -0.00259 -0.00175 -0.00432 1.95013 A9 2.00561 0.00180 -0.00398 0.00522 0.00123 2.00684 A10 2.15274 -0.00085 0.00204 -0.00209 -0.00005 2.15269 A11 2.12480 -0.00095 0.00194 -0.00317 -0.00123 2.12357 A12 1.92444 0.00025 -0.00102 -0.00024 -0.00123 1.92321 A13 2.22117 -0.00037 0.00195 0.00018 0.00210 2.22327 A14 2.13757 0.00012 -0.00094 0.00004 -0.00092 2.13665 A15 1.93267 0.00020 -0.00217 -0.00222 -0.00439 1.92828 A16 1.88192 -0.00037 0.00244 -0.00297 -0.00052 1.88140 A17 1.91713 -0.00005 -0.00125 -0.00086 -0.00211 1.91502 A18 1.92975 0.00007 0.00212 0.00336 0.00548 1.93523 A19 1.88385 0.00012 -0.00033 0.00354 0.00319 1.88705 A20 1.91879 0.00002 -0.00085 -0.00088 -0.00175 1.91704 A21 1.82949 -0.00016 -0.00049 0.00063 0.00000 1.82949 A22 1.94478 0.00050 0.00320 0.01531 0.01845 1.96323 A23 1.96433 -0.00003 0.00378 0.00160 0.00535 1.96969 A24 1.91363 0.00068 0.00077 0.00932 0.00985 1.92348 A25 1.96668 -0.00035 -0.00597 -0.01672 -0.02268 1.94400 A26 1.84678 -0.00059 -0.00117 -0.00922 -0.01042 1.83636 A27 2.08868 0.00090 -0.00130 0.00402 0.00257 2.09125 A28 2.11613 0.00010 0.00351 0.00686 0.01021 2.12634 A29 2.07421 -0.00098 -0.00194 -0.00840 -0.01049 2.06371 A30 2.07500 -0.00047 -0.00262 -0.00869 -0.01168 2.06332 A31 2.13167 0.00058 0.00012 0.00555 0.00571 2.13738 A32 2.07428 -0.00010 0.00304 0.00407 0.00717 2.08144 A33 2.06577 -0.00045 -0.00211 -0.00554 -0.00761 2.05816 A34 2.09279 -0.00041 0.00091 -0.00061 0.00034 2.09314 A35 2.12352 0.00086 0.00174 0.00641 0.00784 2.13136 A36 2.05824 0.00229 0.00679 0.02562 0.03239 2.09064 A37 2.07133 -0.00130 -0.00350 -0.01464 -0.01827 2.05306 A38 2.15210 -0.00099 -0.00265 -0.01053 -0.01331 2.13879 A39 2.11467 -0.00560 -0.01495 -0.05392 -0.06836 2.04631 A40 2.05803 -0.00207 -0.00430 -0.01863 -0.02330 2.03473 A41 2.10983 -0.00183 -0.00662 -0.02085 -0.02784 2.08199 A42 2.11401 0.00393 0.01114 0.04107 0.05231 2.16632 A43 2.23124 -0.00053 0.00071 -0.00235 -0.00166 2.22957 A44 2.04483 -0.00023 -0.00065 -0.00378 -0.00445 2.04037 A45 2.00705 0.00076 0.00004 0.00617 0.00618 2.01323 A46 1.97171 -0.00047 0.00261 0.00161 0.00421 1.97592 A47 2.19072 -0.00020 0.00015 -0.00103 -0.00089 2.18983 A48 2.11925 0.00067 -0.00294 -0.00082 -0.00377 2.11548 A49 1.95066 0.00017 0.00183 0.00358 0.00538 1.95604 A50 2.09911 -0.00003 -0.00210 -0.00301 -0.00511 2.09399 A51 2.23331 -0.00014 0.00025 -0.00042 -0.00018 2.23314 A52 1.99887 -0.00069 -0.00096 -0.00544 -0.00640 1.99247 A53 2.09384 0.00070 0.00200 0.00710 0.00910 2.10293 A54 2.19046 -0.00001 -0.00102 -0.00170 -0.00274 2.18772 A55 2.11950 0.00023 -0.00228 -0.00222 -0.00450 2.11500 A56 2.08186 -0.00035 0.00060 -0.00110 -0.00051 2.08136 A57 2.08182 0.00012 0.00168 0.00332 0.00500 2.08683 A58 2.10462 -0.00011 -0.00109 -0.00229 -0.00339 2.10123 A59 2.10563 0.00013 0.00164 0.00357 0.00522 2.11085 A60 2.07291 -0.00003 -0.00055 -0.00127 -0.00181 2.07109 A61 2.08893 -0.00006 -0.00111 -0.00200 -0.00311 2.08581 A62 2.10013 0.00003 -0.00112 -0.00160 -0.00271 2.09741 A63 2.09413 0.00003 0.00223 0.00360 0.00583 2.09996 A64 2.09744 0.00012 0.00261 0.00480 0.00741 2.10486 A65 2.09165 0.00008 -0.00097 -0.00106 -0.00203 2.08961 A66 2.09410 -0.00020 -0.00164 -0.00374 -0.00538 2.08872 A67 2.08863 -0.00007 -0.00190 -0.00343 -0.00533 2.08330 A68 2.09344 0.00004 0.00228 0.00388 0.00616 2.09960 A69 2.10111 0.00002 -0.00038 -0.00045 -0.00083 2.10028 A70 2.10493 -0.00001 -0.00019 -0.00039 -0.00058 2.10434 A71 2.07773 0.00012 0.00214 0.00435 0.00649 2.08422 A72 2.10052 -0.00011 -0.00195 -0.00396 -0.00591 2.09462 A73 3.14544 -0.00033 0.00232 -0.02220 -0.01988 3.12556 A74 3.14148 -0.00001 0.00008 -0.00095 -0.00087 3.14061 D1 -0.00928 0.00018 -0.00315 0.01074 0.00760 -0.00168 D2 3.07385 0.00021 -0.00712 0.00628 -0.00086 3.07299 D3 0.00508 -0.00019 0.00433 -0.01028 -0.00595 -0.00088 D4 3.13248 -0.00002 0.00241 0.00063 0.00301 3.13549 D5 -2.87506 -0.00056 0.00148 -0.01224 -0.01077 -2.88583 D6 -0.80657 0.00041 0.00374 0.00711 0.01079 -0.79578 D7 1.26477 -0.00001 0.00693 0.00697 0.01398 1.27875 D8 0.00138 0.00015 -0.00133 0.00621 0.00491 0.00629 D9 3.13519 0.00006 -0.00157 0.00058 -0.00100 3.13419 D10 -0.01194 -0.00009 0.00121 -0.00230 -0.00109 -0.01304 D11 3.13363 -0.00000 0.00229 0.00400 0.00627 3.13990 D12 -0.01635 0.00007 -0.00006 0.00538 0.00535 -0.01099 D13 -3.02271 -0.00009 -0.00368 -0.01282 -0.01666 -3.03937 D14 0.00931 -0.00013 0.00086 -0.00730 -0.00647 0.00283 D15 -3.12465 -0.00005 0.00110 -0.00177 -0.00067 -3.12532 D16 0.01865 0.00004 -0.00082 -0.00190 -0.00274 0.01591 D17 -3.12670 -0.00004 -0.00184 -0.00784 -0.00966 -3.13635 D18 3.01018 0.00018 0.00385 0.01903 0.02281 3.03299 D19 -0.13517 0.00009 0.00284 0.01309 0.01589 -0.11927 D20 1.74278 0.00006 0.00857 0.01672 0.02528 1.76807 D21 -0.37053 0.00007 0.00572 0.01583 0.02154 -0.34899 D22 -2.46131 0.00030 0.00600 0.01917 0.02517 -2.43613 D23 -1.23423 -0.00022 0.00384 -0.00637 -0.00253 -1.23677 D24 2.93564 -0.00021 0.00098 -0.00726 -0.00628 2.92936 D25 0.84486 0.00002 0.00126 -0.00392 -0.00265 0.84222 D26 0.01096 -0.00011 0.00100 -0.00809 -0.00710 0.00386 D27 -3.07487 -0.00011 0.00470 -0.00383 0.00087 -3.07400 D28 -0.00714 -0.00004 0.00245 0.00012 0.00255 -0.00459 D29 3.14149 0.00007 0.00051 0.00640 0.00690 -3.13480 D30 1.20030 0.00064 -0.00469 0.04555 0.04082 1.24112 D31 -0.88914 -0.00021 -0.00857 0.02243 0.01384 -0.87530 D32 -2.94105 0.00029 -0.00386 0.03819 0.03438 -2.90666 D33 -2.99811 0.00036 -0.00167 0.04258 0.04087 -2.95724 D34 1.19563 -0.00049 -0.00554 0.01946 0.01389 1.20952 D35 -0.85628 0.00002 -0.00084 0.03522 0.03443 -0.82185 D36 -0.89876 0.00051 -0.00165 0.04570 0.04402 -0.85474 D37 -2.98821 -0.00034 -0.00552 0.02258 0.01705 -2.97116 D38 1.24307 0.00016 -0.00081 0.03834 0.03758 1.28066 D39 -0.04480 -0.00058 0.01574 -0.15644 -0.14072 -0.18552 D40 -3.08721 -0.00083 0.01281 -0.18537 -0.17273 3.02325 D41 1.97256 -0.00007 0.01746 -0.14109 -0.12346 1.84910 D42 -1.06985 -0.00032 0.01453 -0.17002 -0.15547 -1.22532 D43 -2.18518 -0.00046 0.01002 -0.16144 -0.15134 -2.33652 D44 1.05560 -0.00071 0.00709 -0.19036 -0.18335 0.87225 D45 0.10262 -0.00033 0.00317 -0.01035 -0.00721 0.09541 D46 -3.02529 -0.00027 -0.00283 -0.01377 -0.01661 -3.04190 D47 -1.96171 0.00014 0.00529 -0.00064 0.00476 -1.95696 D48 1.19356 0.00020 -0.00071 -0.00406 -0.00464 1.18892 D49 2.23050 -0.00011 0.00854 0.00336 0.01178 2.24228 D50 -0.89741 -0.00006 0.00255 -0.00006 0.00239 -0.89502 D51 -3.07978 -0.00001 -0.00482 -0.01379 -0.01861 -3.09839 D52 -0.01093 0.00005 0.00312 0.00155 0.00466 -0.00628 D53 -0.03499 0.00029 -0.00163 0.01530 0.01341 -0.02158 D54 3.03386 0.00036 0.00631 0.03063 0.03668 3.07053 D55 0.04999 -0.00036 -0.00101 -0.01980 -0.02093 0.02906 D56 3.13704 0.00015 0.00296 0.01247 0.01531 -3.13084 D57 -2.99322 -0.00072 -0.00395 -0.04917 -0.05316 -3.04638 D58 0.09383 -0.00020 0.00002 -0.01690 -0.01692 0.07690 D59 3.12610 0.00015 -0.00702 -0.00362 -0.01070 3.11540 D60 -0.06609 0.00006 0.00288 0.00221 0.00492 -0.06117 D61 0.05483 0.00006 -0.01455 -0.01853 -0.03317 0.02165 D62 -3.13736 -0.00004 -0.00465 -0.01270 -0.01755 3.12827 D63 -3.08434 -0.00025 0.00883 -0.00784 0.00088 -3.08346 D64 0.11423 -0.00022 -0.00114 -0.01585 -0.01703 0.09720 D65 0.10861 -0.00015 -0.00109 -0.01363 -0.01483 0.09378 D66 -2.97600 -0.00012 -0.01106 -0.02163 -0.03274 -3.00874 D67 -0.04941 0.00015 -0.00096 0.01101 0.01002 -0.03939 D68 3.03236 0.00012 0.00950 0.01935 0.02878 3.06114 D69 3.03450 0.00052 0.00573 0.03738 0.04295 3.07745 D70 -0.05092 -0.00001 0.00153 0.00400 0.00556 -0.04537 D71 0.09525 0.00007 0.00150 0.00619 0.00767 0.10292 D72 -3.10942 0.00006 -0.00263 0.00146 -0.00117 -3.11059 D73 -3.05977 0.00001 0.00738 0.00949 0.01687 -3.04290 D74 0.01874 0.00000 0.00325 0.00475 0.00803 0.02677 D75 -0.00007 0.00018 -0.00486 0.00827 0.00339 0.00333 D76 3.13404 0.00007 -0.00278 0.00163 -0.00115 3.13290 D77 -3.12612 -0.00001 -0.00274 -0.00365 -0.00641 -3.13253 D78 0.00799 -0.00013 -0.00065 -0.01029 -0.01095 -0.00295 D79 -3.05206 -0.00011 -0.00040 -0.01035 -0.01076 -3.06282 D80 0.08893 -0.00009 -0.00025 -0.00860 -0.00885 0.08007 D81 0.09739 0.00001 -0.00257 -0.00332 -0.00588 0.09150 D82 -3.04481 0.00003 -0.00242 -0.00157 -0.00398 -3.04879 D83 -3.13905 0.00001 -0.00029 0.00062 0.00033 -3.13872 D84 0.00998 -0.00000 -0.00091 -0.00115 -0.00207 0.00791 D85 0.00315 -0.00001 -0.00044 -0.00114 -0.00158 0.00157 D86 -3.13101 -0.00002 -0.00106 -0.00291 -0.00397 -3.13498 D87 3.13960 -0.00002 0.00048 -0.00067 -0.00020 3.13941 D88 -0.00126 -0.00000 0.00053 0.00035 0.00088 -0.00038 D89 -0.00258 0.00000 0.00063 0.00104 0.00167 -0.00091 D90 3.13974 0.00002 0.00068 0.00206 0.00275 -3.14070 D91 -0.00144 0.00001 -0.00004 0.00041 0.00038 -0.00106 D92 -3.14038 -0.00000 -0.00021 -0.00054 -0.00074 -3.14112 D93 3.13285 0.00002 0.00059 0.00217 0.00275 3.13560 D94 -0.00608 0.00001 0.00041 0.00122 0.00163 -0.00445 D95 -0.00085 -0.00000 0.00034 0.00041 0.00075 -0.00010 D96 -3.14148 -0.00001 0.00005 -0.00030 -0.00026 3.14145 D97 3.13809 0.00001 0.00051 0.00135 0.00186 3.13995 D98 -0.00254 0.00001 0.00022 0.00064 0.00086 -0.00168 D99 0.00141 -0.00000 -0.00015 -0.00050 -0.00065 0.00075 D100 -3.14113 -0.00001 -0.00027 -0.00073 -0.00100 3.14105 D101 -3.14115 0.00000 0.00014 0.00022 0.00035 -3.14079 D102 -0.00050 -0.00000 0.00002 -0.00001 0.00001 -0.00049 D103 0.00032 0.00000 -0.00033 -0.00023 -0.00056 -0.00024 D104 3.14118 -0.00001 -0.00038 -0.00126 -0.00164 3.13954 D105 -3.14032 0.00001 -0.00022 -0.00000 -0.00022 -3.14054 D106 0.00054 -0.00001 -0.00027 -0.00103 -0.00130 -0.00076 Item Value Threshold Converged? Maximum Force 0.005596 0.000002 NO RMS Force 0.000865 0.000001 NO Maximum Displacement 0.579280 0.000006 NO RMS Displacement 0.093230 0.000004 NO Predicted change in Energy=-1.219828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223507 5.324681 7.776396 2 9 0 -0.005841 7.422915 1.262677 3 9 0 2.773189 10.065899 5.102109 4 8 0 2.749992 5.848852 5.083030 5 1 0 1.810462 5.645637 5.043664 6 7 0 4.838730 6.253225 1.491441 7 7 0 4.834739 8.229839 2.579043 8 7 0 4.695663 7.205835 3.450686 9 7 0 1.908871 7.713468 8.753479 10 7 0 -0.120717 9.203000 15.908354 11 6 0 4.918286 7.607117 1.421469 12 6 0 4.688457 6.040524 2.786072 13 6 0 4.442008 7.449403 4.848465 14 6 0 2.944600 7.238342 5.171456 15 6 0 2.056444 8.032255 4.158526 16 6 0 1.368153 7.350129 3.158340 17 6 0 0.634761 8.088793 2.249482 18 6 0 0.508899 9.474026 2.349593 19 6 0 1.221421 10.161831 3.319370 20 6 0 1.989932 9.422248 4.173240 21 6 0 2.600654 7.779079 6.491303 22 6 0 2.230635 7.079925 7.618282 23 6 0 1.786237 5.505573 9.380912 24 6 0 1.661693 6.855828 9.744807 25 6 0 1.281706 7.345100 11.075436 26 6 0 1.110401 6.465414 12.148367 27 6 0 0.749132 6.943479 13.393528 28 6 0 0.556606 8.316471 13.574821 29 6 0 0.726548 9.206161 12.508904 30 6 0 1.086800 8.716665 11.269486 31 6 0 0.183299 8.815199 14.858679 32 1 0 5.052716 8.145238 0.498286 33 1 0 4.583170 5.093734 3.284010 34 1 0 1.424475 6.279290 3.043936 35 1 0 -0.184074 9.966811 1.674407 36 1 0 2.634707 8.854088 6.603732 37 1 0 1.631312 4.636534 9.997613 38 1 0 1.260863 5.404325 12.025142 39 1 0 0.618315 6.261509 14.219154 40 1 0 0.576215 10.264850 12.654154 41 1 0 1.218823 9.393238 10.439672 42 1 0 4.744222 8.464676 5.067284 43 1 0 5.018993 6.754799 5.452195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197299 0.000000 3 F 5.471116 5.426749 0.000000 4 O 2.793951 4.966627 4.217154 0.000000 5 H 2.782345 4.555605 4.524265 0.962062 0.000000 6 N 6.870389 4.989026 5.642682 4.174429 4.707214 7 N 6.501612 5.080863 3.739915 4.035495 4.679606 8 N 5.325605 5.190245 3.821396 2.879512 3.646394 9 N 2.599998 7.737096 4.428711 4.201961 4.248334 10 N 9.309430 14.753907 11.220260 11.690977 11.594213 11 C 7.270244 4.930129 4.918756 4.604348 5.160065 12 C 5.611751 5.125248 5.023536 3.011711 3.679064 13 C 4.243698 5.713312 3.113734 2.340876 3.196359 14 C 3.311764 4.900788 2.833597 1.405836 1.959415 15 C 4.521929 3.606973 2.353673 2.470418 2.557327 16 C 5.114734 2.342370 3.623226 2.804950 2.579802 17 C 6.380533 1.351869 4.076678 4.185753 3.893422 18 C 7.043233 2.377688 3.612986 5.063207 4.858873 19 C 6.653365 3.638381 2.365448 4.903959 4.869924 20 C 5.461442 4.056084 1.374982 3.764913 3.879774 21 C 2.796028 5.853135 2.681263 2.394016 2.696597 22 C 1.762365 6.746345 3.942275 2.865794 2.976975 23 C 1.672842 8.531910 6.330782 4.417970 4.339577 24 C 2.556304 8.663070 5.752792 4.891887 4.856690 25 C 3.981550 9.897174 6.731114 6.348508 6.288881 26 C 4.653429 10.984582 8.085672 7.279244 7.186022 27 C 6.028802 12.163773 9.088121 8.617774 8.516516 28 C 6.734322 12.357333 8.930879 9.111016 9.026968 29 C 6.301064 11.410258 7.732303 8.396991 8.341583 30 C 4.999933 10.149082 6.534591 7.018746 6.979667 31 C 8.155054 13.668413 10.171649 10.533302 10.441662 32 H 8.302461 5.166725 5.484557 5.621015 6.117245 33 H 5.079654 5.529005 5.594993 2.677166 3.329999 34 H 4.893455 2.554715 4.515917 2.469853 2.132935 35 H 8.036174 2.583155 4.528175 6.097954 5.831176 36 H 3.741783 6.127610 1.934563 3.370055 3.661605 37 H 2.399593 9.313608 7.399179 5.184042 5.058853 38 H 4.357163 11.023152 8.482086 7.113932 7.007233 39 H 6.705477 13.023392 10.111250 9.390586 9.273086 40 H 7.135220 11.755047 7.867634 9.030408 8.987773 41 H 4.965439 9.465686 5.599831 6.603088 6.596321 42 H 4.853129 6.174415 2.539704 3.289337 4.068721 43 H 3.906647 6.576276 4.016164 2.470909 3.419330 6 7 8 9 10 6 N 0.000000 7 N 2.256080 0.000000 8 N 2.183248 1.351920 0.000000 9 N 7.965776 6.852080 6.011948 0.000000 10 N 15.528834 14.253916 13.504803 7.584865 0.000000 11 C 1.358031 1.317096 2.080459 7.926302 15.421033 12 C 1.320565 2.203942 1.341534 6.792260 14.329121 13 C 3.585783 2.431788 1.441337 4.662151 12.091928 14 C 4.254491 3.358020 2.455266 3.758905 11.337418 15 C 4.244927 3.201989 2.854730 4.608361 12.007045 16 C 4.003331 3.623078 3.343443 5.632936 12.969685 17 C 4.649441 4.215249 4.325902 6.638238 13.725050 18 C 5.464195 4.507055 4.887340 6.787433 13.576077 19 C 5.630581 4.163742 4.563497 5.999717 12.696583 20 C 5.034918 3.472208 3.571492 4.889284 11.925428 21 C 5.686460 4.527703 3.736713 2.366497 9.905265 22 C 6.709975 5.787710 4.843663 1.339247 8.874774 23 C 8.492376 7.936020 6.820794 2.298589 7.740475 24 C 8.864240 7.956400 6.995959 1.333931 6.831949 25 C 10.280932 9.251783 8.355316 2.433210 5.364298 26 C 11.292277 10.419013 9.436735 3.704113 4.811189 27 C 12.604005 11.631852 10.700656 4.844371 3.490907 28 C 12.984669 11.799028 10.993790 5.043567 2.586519 29 C 12.124948 10.790393 10.089921 4.210610 3.503446 30 C 10.758981 9.476700 8.743005 2.830635 4.818062 31 C 14.384708 13.144124 12.373108 6.439323 1.159583 32 H 2.147525 2.093854 3.118755 8.844117 16.289674 33 H 2.150124 3.224193 2.121652 6.627970 14.084982 34 H 3.750741 3.956092 3.424120 5.906808 13.282656 35 H 6.249221 5.387386 5.881325 7.718241 14.254567 36 H 6.144731 4.629033 4.111688 2.539541 9.710309 37 H 9.233427 8.843583 7.671624 3.330530 7.671968 38 H 11.157088 10.487368 9.410876 4.056579 5.605179 39 H 13.409200 12.535738 11.553200 5.800631 3.471591 40 H 12.604298 11.125833 10.537137 4.847761 3.493288 41 H 10.150579 8.730283 8.106731 2.478112 5.633564 42 H 4.205484 2.500936 2.049494 4.710793 11.905527 43 H 3.996454 3.234918 2.077021 4.635772 11.905528 11 12 13 14 15 11 C 0.000000 12 C 2.090257 0.000000 13 C 3.463527 2.509809 0.000000 14 C 4.253685 3.188395 1.546319 0.000000 15 C 3.982759 3.574649 2.550813 1.563696 0.000000 16 C 3.960582 3.588602 3.509268 2.559358 1.392628 17 C 4.389329 4.573378 4.653887 3.820544 2.380930 18 C 4.877444 5.426615 5.080630 4.346704 2.783135 19 C 4.878053 5.412015 4.479684 3.866051 2.436501 20 C 4.409331 4.543383 3.218808 2.584042 1.391662 21 C 5.577115 4.594587 2.489616 1.467205 2.408756 22 C 6.775093 5.520099 3.563505 2.553781 3.592657 23 C 8.807892 7.225024 5.601310 4.697213 5.807792 24 C 8.969269 7.632170 5.661859 4.765260 5.722441 25 C 10.319518 9.056568 6.983806 6.134622 6.994000 26 C 11.439834 10.031729 8.084330 7.255273 8.196800 27 C 12.694584 11.351288 9.322628 8.515250 9.390407 28 C 12.931798 11.774941 9.591530 8.802353 9.539229 29 C 11.960720 10.965922 8.693283 7.913925 8.536714 30 C 10.625197 9.596977 7.354786 6.543915 7.209325 31 C 14.298189 13.181166 10.963868 10.195762 10.891049 32 H 1.076993 3.129932 4.447607 5.206259 4.731572 33 H 3.146181 1.074914 2.831364 3.293435 3.972912 34 H 4.074584 3.282846 3.705535 2.785121 2.171308 35 H 5.627274 6.355555 6.149197 5.427937 3.864360 36 H 5.798752 5.168032 2.884517 2.181303 2.643639 37 H 9.652917 7.957616 6.505841 5.637900 6.768057 38 H 11.430963 9.874896 8.112134 7.291885 8.332022 39 H 13.567651 12.137968 10.190267 9.392904 10.316006 40 H 12.332492 11.494978 9.154228 8.411883 8.907932 41 H 9.909806 9.047467 6.740105 5.947772 6.481256 42 H 3.749356 3.329197 1.081663 2.180227 2.870014 43 H 4.121085 2.779866 1.086221 2.148427 3.475942 16 17 18 19 20 16 C 0.000000 17 C 1.381851 0.000000 18 C 2.429677 1.394537 0.000000 19 C 2.820129 2.405476 1.386084 0.000000 20 C 2.389625 2.704706 2.349856 1.366266 0.000000 21 C 3.579343 4.685477 4.939842 4.200112 2.906270 22 C 4.550600 5.691101 6.037812 5.384914 4.172857 23 C 6.503659 7.671780 8.174329 7.664336 6.519332 24 C 6.611508 7.665160 7.929254 7.239456 6.143013 25 C 7.917569 8.880826 9.014981 8.251918 7.242682 26 C 9.037130 10.042385 10.267887 9.572199 8.550970 27 C 10.261950 11.203329 11.332691 10.586288 9.627959 28 C 10.492640 11.327896 11.284855 10.441341 9.574283 29 C 9.554557 10.320497 10.165172 9.252337 8.433631 30 C 8.230265 9.053122 8.970621 8.081520 7.188199 31 C 11.851086 12.638170 12.530655 11.663909 10.854080 32 H 4.613469 4.752705 5.083236 5.167590 4.951433 33 H 3.929816 5.062664 6.054732 6.081794 5.123637 34 H 1.078404 2.128170 3.395104 3.897591 3.387219 35 H 3.385039 2.127945 1.085783 2.172408 3.356638 36 H 3.966960 4.852313 4.795943 3.807177 2.577951 37 H 7.362642 8.540769 9.118846 8.677318 7.546853 38 H 9.078427 10.156864 10.523505 9.920981 8.850289 39 H 11.139522 12.108356 12.297102 11.592305 10.620358 40 H 9.964600 10.629950 10.335081 9.357622 8.639125 41 H 7.564019 8.313959 8.121570 7.161665 6.313765 42 H 4.035359 4.996896 5.132503 4.283184 3.049979 43 H 4.352565 5.590922 6.112388 5.529770 4.233937 21 22 23 24 25 21 C 0.000000 22 C 1.376885 0.000000 23 C 3.765893 2.404774 0.000000 24 C 3.509890 2.212696 1.403966 0.000000 25 C 4.789805 3.594815 2.551435 1.467770 0.000000 26 C 5.995743 4.706826 3.006136 2.496687 1.397989 27 C 7.194934 5.963802 4.386826 3.762129 2.412154 28 C 7.392101 6.309658 5.196346 4.245433 2.777815 29 C 6.462226 5.540880 4.960003 3.746838 2.413831 30 C 5.099201 4.161558 3.790387 2.473431 1.398869 31 C 8.770983 7.721795 6.597649 5.672431 4.204833 32 H 6.485594 7.732618 9.825415 9.932762 11.257746 33 H 4.629058 5.316511 6.720466 7.306292 8.756405 34 H 3.939175 4.713337 6.394277 6.729809 8.103167 35 H 5.978576 7.035238 9.120033 8.844005 9.869206 36 H 1.081409 2.083325 4.432289 3.847876 4.909562 37 H 4.807226 3.462739 1.076824 2.233854 2.936027 38 H 6.169106 4.813367 2.697817 2.732664 2.160782 39 H 8.121107 6.844041 5.034289 4.632671 3.390755 40 H 6.946808 6.183920 5.901609 4.611290 3.393378 41 H 4.483814 3.786215 4.069014 2.667849 2.145465 42 H 2.663223 3.839694 6.009439 5.828344 7.024269 43 H 2.824404 3.545784 5.238902 5.450522 6.777655 26 27 28 29 30 26 C 0.000000 27 C 1.381842 0.000000 28 C 2.401639 1.398228 0.000000 29 C 2.790882 2.429568 1.398788 0.000000 30 C 2.416840 2.787430 2.399131 1.380415 0.000000 31 C 3.704970 2.443394 1.427018 2.443239 3.702477 32 H 12.413220 13.647430 13.828959 12.810006 11.492335 33 H 9.618652 10.969219 11.510867 10.811303 9.440237 34 H 9.111747 10.392848 10.761172 9.931731 8.585714 35 H 11.119320 12.138748 12.037113 10.899273 9.759279 36 H 6.226737 7.301175 7.294081 6.215793 4.917740 37 H 2.870870 4.199104 5.243410 5.292133 4.308320 38 H 1.078764 2.122108 3.373140 3.869557 3.401897 39 H 2.138197 1.078821 2.154493 3.406999 3.866240 40 H 3.869999 3.407064 2.155040 1.079130 2.138897 41 H 3.391687 3.866160 3.380402 2.135194 1.078782 42 H 8.206305 9.359547 9.483474 8.489359 7.204689 43 H 7.758837 9.018430 9.398339 8.615765 7.290537 31 32 33 34 35 31 C 0.000000 32 H 15.178306 0.000000 33 H 12.929855 4.158414 0.000000 34 H 12.147407 4.808974 3.382386 0.000000 35 H 13.239570 5.667924 7.004593 4.249806 0.000000 36 H 8.611334 6.604976 5.381202 4.557015 5.786356 37 H 6.571754 10.688977 7.348127 7.148080 10.049042 38 H 4.563347 12.440223 9.356366 9.025208 11.403588 39 H 2.668251 14.542165 11.690216 11.204271 13.105105 40 H 2.667547 13.126193 11.427850 10.438415 11.010074 41 H 4.575376 10.727880 9.000449 8.027196 8.895335 42 H 10.807235 4.590528 3.816969 4.459884 6.168965 43 H 10.775488 5.145452 2.765883 4.352744 7.187532 36 37 38 39 40 36 H 0.000000 37 H 5.505724 0.000000 38 H 6.571149 2.199457 0.000000 39 H 8.293489 4.635528 2.441582 0.000000 40 H 6.544864 6.312558 4.948646 4.298574 0.000000 41 H 4.124300 4.794976 4.292657 4.944979 2.465072 42 H 2.638630 6.975172 8.361299 10.277830 8.841579 43 H 3.379035 6.051798 7.690965 9.821857 9.161165 41 42 43 41 H 0.000000 42 H 6.492552 0.000000 43 H 6.802763 1.774073 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407780 0.0587713 0.0556637 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4071520224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3719259968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-14756.chk" B after Tr= 0.051220 -0.011651 0.009115 Rot= 0.999998 -0.000091 0.000112 -0.002104 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 941 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3215 1098. Error on total polarization charges = 0.00996 SCF Done: E(RPW6B95D3) = -1756.80334139 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108836 -0.000647561 -0.001366076 2 9 -0.000146736 0.001473446 0.001871938 3 9 0.005090735 0.005825276 -0.003615169 4 8 0.003194038 -0.000115138 -0.000687995 5 1 -0.003644735 0.000929404 -0.001354466 6 7 -0.000593370 -0.000546395 0.001377414 7 7 -0.000778664 0.001223872 0.001270007 8 7 0.000691213 0.001895286 0.000983182 9 7 -0.000594230 -0.001909805 0.001938925 10 7 0.000388054 0.000153759 -0.001496215 11 6 0.000177773 -0.002417440 0.002133884 12 6 0.000993429 0.000372440 -0.003898251 13 6 -0.001371210 -0.000064408 -0.003511888 14 6 -0.002000856 0.003463252 -0.001206263 15 6 0.001522222 0.000654984 0.002208555 16 6 0.000024538 -0.000953928 0.000196864 17 6 -0.000154968 0.001405674 -0.001986873 18 6 0.000866162 -0.002251860 -0.001086360 19 6 -0.001329827 -0.000386063 -0.000436957 20 6 -0.001887233 -0.003153830 -0.001292660 21 6 -0.000234677 -0.002643707 0.006547280 22 6 0.002028373 0.001550868 -0.003450375 23 6 -0.000449119 -0.000514209 0.002262406 24 6 -0.000386653 0.000848505 0.000211030 25 6 0.000124238 -0.000741290 -0.000287010 26 6 -0.000219907 0.002036209 -0.000277697 27 6 0.000112250 0.001345954 -0.001024305 28 6 -0.000186439 0.000920104 0.000390043 29 6 0.000191525 -0.002286211 0.000187147 30 6 0.000247804 -0.000927056 -0.000283509 31 6 -0.000653869 -0.000631008 0.002723303 32 1 -0.000108337 0.000069032 -0.000141256 33 1 -0.000327343 -0.000905488 -0.000152444 34 1 0.000780084 -0.000960322 0.000446926 35 1 -0.000120854 0.000136438 -0.000274855 36 1 -0.001121718 -0.003491334 0.001380048 37 1 -0.000208928 0.000020028 0.000854125 38 1 0.000258064 -0.000848858 -0.000396449 39 1 -0.000202146 0.000086152 0.000866817 40 1 -0.000179021 0.000399116 0.000548736 41 1 0.000280242 -0.000119580 -0.000925347 42 1 -0.000500318 0.002346772 -0.000078683 43 1 0.000539248 -0.000641081 0.000832474 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547280 RMS 0.001656061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014179651 RMS 0.002310931 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.84D-03 DEPred=-1.22D-03 R=-1.51D+00 Trust test=-1.51D+00 RLast= 4.35D-01 DXMaxT set to 2.17D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00799 0.01183 0.01203 0.01215 Eigenvalues --- 0.01448 0.01524 0.01604 0.01645 0.01716 Eigenvalues --- 0.01718 0.01751 0.01842 0.01872 0.01990 Eigenvalues --- 0.02066 0.02112 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02252 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02348 0.02361 0.02491 0.02497 0.02551 Eigenvalues --- 0.02586 0.03238 0.04560 0.05505 0.05851 Eigenvalues --- 0.07072 0.07555 0.08937 0.09574 0.12626 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16122 Eigenvalues --- 0.16301 0.16938 0.19358 0.22001 0.22040 Eigenvalues --- 0.22107 0.22977 0.23459 0.23512 0.23667 Eigenvalues --- 0.23816 0.24062 0.24475 0.24862 0.24964 Eigenvalues --- 0.24985 0.24987 0.24998 0.24999 0.25000 Eigenvalues --- 0.26252 0.27832 0.27993 0.28411 0.32762 Eigenvalues --- 0.34660 0.34908 0.35446 0.35499 0.35789 Eigenvalues --- 0.35872 0.35892 0.35945 0.35954 0.35972 Eigenvalues --- 0.36025 0.36295 0.36313 0.36363 0.37990 Eigenvalues --- 0.40115 0.41286 0.42127 0.42502 0.42960 Eigenvalues --- 0.43736 0.44217 0.45008 0.46078 0.46227 Eigenvalues --- 0.46980 0.47164 0.47275 0.47519 0.47990 Eigenvalues --- 0.48926 0.49000 0.52051 0.52277 0.52685 Eigenvalues --- 0.54092 0.54211 0.54497 0.56242 0.57424 Eigenvalues --- 0.60292 0.63929 1.28815 RFO step: Lambda=-1.53640451D-03 EMin= 2.27398526D-03 Quartic linear search produced a step of -0.71712. Iteration 1 RMS(Cart)= 0.10459054 RMS(Int)= 0.00569357 Iteration 2 RMS(Cart)= 0.01022104 RMS(Int)= 0.00006374 Iteration 3 RMS(Cart)= 0.00008567 RMS(Int)= 0.00005163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33039 0.00154 0.00998 -0.01362 -0.00364 3.32675 R2 3.16121 0.00279 0.02010 -0.02511 -0.00501 3.15621 R3 2.55466 -0.00202 -0.01104 0.01435 0.00331 2.55797 R4 2.59834 0.00318 -0.01618 0.02677 0.01059 2.60893 R5 1.81803 0.00342 0.00459 -0.00353 0.00106 1.81910 R6 2.65664 -0.00061 0.00727 -0.01376 -0.00649 2.65015 R7 2.56631 -0.00075 -0.00025 -0.00062 -0.00086 2.56545 R8 2.49551 -0.00301 -0.00465 0.00179 -0.00286 2.49265 R9 2.55476 -0.00161 0.00143 -0.00575 -0.00433 2.55043 R10 2.48895 0.00029 -0.00075 0.00114 0.00040 2.48935 R11 2.53513 0.00215 0.00422 -0.00235 0.00186 2.53699 R12 2.72373 -0.00146 -0.00399 0.00360 -0.00039 2.72334 R13 2.53081 0.00164 -0.00586 0.01095 0.00510 2.53591 R14 2.52077 0.00011 0.00836 -0.01194 -0.00359 2.51718 R15 2.19129 -0.00140 -0.00074 0.00036 -0.00037 2.19092 R16 2.03522 0.00014 0.00063 -0.00122 -0.00059 2.03463 R17 2.03129 0.00076 0.00166 -0.00155 0.00011 2.03140 R18 2.92212 -0.00081 -0.00390 0.00643 0.00253 2.92465 R19 2.04405 0.00205 0.00272 -0.00267 0.00005 2.04410 R20 2.05266 0.00116 0.00243 -0.00093 0.00150 2.05416 R21 2.95496 0.00084 0.00326 -0.00748 -0.00421 2.95074 R22 2.77262 0.00505 0.00023 0.00378 0.00400 2.77662 R23 2.63169 0.00123 0.00087 0.00120 0.00213 2.63381 R24 2.62986 0.00356 0.00013 0.00018 0.00026 2.63012 R25 2.61132 0.00038 0.00163 -0.00226 -0.00053 2.61079 R26 2.03789 0.00095 0.00117 -0.00092 0.00025 2.03813 R27 2.63529 -0.00358 0.00341 -0.01092 -0.00747 2.62782 R28 2.61932 -0.00073 -0.01707 0.02486 0.00774 2.62706 R29 2.05183 0.00031 -0.00113 0.00211 0.00099 2.05282 R30 2.58187 0.00151 -0.00832 0.01436 0.00595 2.58782 R31 2.60194 0.00090 0.00707 -0.00948 -0.00241 2.59953 R32 2.04357 -0.00336 -0.00084 -0.00097 -0.00181 2.04175 R33 2.65311 -0.00034 -0.01338 0.01938 0.00599 2.65910 R34 2.03490 0.00050 0.00036 0.00043 0.00079 2.03569 R35 2.77368 -0.00022 0.00047 -0.00099 -0.00052 2.77317 R36 2.64182 -0.00073 -0.00071 0.00001 -0.00070 2.64112 R37 2.64348 -0.00123 -0.00057 -0.00149 -0.00205 2.64143 R38 2.61130 0.00088 -0.00042 0.00239 0.00197 2.61327 R39 2.03857 0.00091 0.00229 -0.00174 0.00054 2.03911 R40 2.64227 -0.00106 -0.00012 -0.00172 -0.00184 2.64043 R41 2.03868 0.00063 0.00155 -0.00111 0.00043 2.03911 R42 2.64333 -0.00056 -0.00083 0.00021 -0.00062 2.64270 R43 2.69667 0.00101 0.00051 0.00112 0.00164 2.69831 R44 2.60861 0.00123 0.00080 0.00091 0.00172 2.61032 R45 2.03926 0.00049 0.00147 -0.00134 0.00014 2.03940 R46 2.03860 0.00067 0.00112 -0.00028 0.00085 2.03945 A1 1.55021 0.00124 -0.00085 0.00554 0.00468 1.55489 A2 1.92467 -0.00293 -0.01427 0.00955 -0.00472 1.91995 A3 1.79031 -0.00080 0.00162 -0.01081 -0.00919 1.78112 A4 1.78755 -0.00163 0.00141 -0.01254 -0.01115 1.77640 A5 1.91674 0.00025 -0.00307 0.00859 0.00554 1.92228 A6 2.11223 -0.00108 -0.00388 -0.00144 -0.00526 2.10697 A7 2.24758 0.00080 0.00484 -0.00425 0.00067 2.24825 A8 1.95013 0.00221 0.00310 0.00191 0.00498 1.95511 A9 2.00684 0.00180 -0.00088 0.01376 0.01289 2.01973 A10 2.15269 -0.00091 0.00004 -0.00611 -0.00608 2.14661 A11 2.12357 -0.00089 0.00089 -0.00771 -0.00683 2.11674 A12 1.92321 0.00037 0.00089 0.00102 0.00189 1.92510 A13 2.22327 -0.00073 -0.00151 -0.00263 -0.00412 2.21915 A14 2.13665 0.00036 0.00066 0.00154 0.00222 2.13887 A15 1.92828 0.00061 0.00315 -0.00110 0.00203 1.93031 A16 1.88140 0.00001 0.00037 -0.00740 -0.00704 1.87436 A17 1.91502 -0.00012 0.00151 0.00052 0.00202 1.91704 A18 1.93523 -0.00104 -0.00393 0.00050 -0.00343 1.93180 A19 1.88705 0.00012 -0.00229 0.00685 0.00456 1.89160 A20 1.91704 0.00043 0.00125 0.00061 0.00188 1.91892 A21 1.82949 0.00452 -0.00000 0.00131 0.00139 1.83088 A22 1.96323 -0.00405 -0.01323 0.00856 -0.00459 1.95865 A23 1.96969 -0.00531 -0.00384 -0.01215 -0.01596 1.95373 A24 1.92348 -0.00529 -0.00706 0.00829 0.00133 1.92480 A25 1.94400 -0.00017 0.01627 -0.01594 0.00024 1.94424 A26 1.83636 0.00976 0.00747 0.00971 0.01717 1.85353 A27 2.09125 -0.01191 -0.00184 -0.00713 -0.00889 2.08236 A28 2.12634 0.01418 -0.00732 0.02281 0.01558 2.14192 A29 2.06371 -0.00236 0.00753 -0.01474 -0.00708 2.05663 A30 2.06332 0.00213 0.00838 -0.00957 -0.00098 2.06234 A31 2.13738 -0.00194 -0.00410 0.00621 0.00207 2.13946 A32 2.08144 -0.00016 -0.00514 0.00447 -0.00072 2.08073 A33 2.05816 0.00077 0.00545 -0.00553 -0.00016 2.05800 A34 2.09314 -0.00093 -0.00024 -0.00219 -0.00252 2.09062 A35 2.13136 0.00014 -0.00562 0.00760 0.00212 2.13348 A36 2.09064 -0.00045 -0.02323 0.03362 0.01041 2.10105 A37 2.05306 0.00022 0.01310 -0.01952 -0.00637 2.04669 A38 2.13879 0.00025 0.00955 -0.01366 -0.00406 2.13473 A39 2.04631 0.00235 0.04902 -0.06925 -0.02046 2.02585 A40 2.03473 0.00692 0.01671 -0.01945 -0.00268 2.03205 A41 2.08199 -0.00513 0.01997 -0.03464 -0.01461 2.06738 A42 2.16632 -0.00187 -0.03752 0.05399 0.01634 2.18266 A43 2.22957 -0.00305 0.00119 -0.00826 -0.00706 2.22251 A44 2.04037 0.00352 0.00319 0.00003 0.00323 2.04360 A45 2.01323 -0.00047 -0.00443 0.00824 0.00381 2.01704 A46 1.97592 -0.00256 -0.00302 -0.00252 -0.00554 1.97037 A47 2.18983 0.00116 0.00064 -0.00042 0.00023 2.19006 A48 2.11548 0.00142 0.00270 0.00287 0.00558 2.12106 A49 1.95604 -0.00094 -0.00386 0.00287 -0.00102 1.95502 A50 2.09399 0.00120 0.00367 -0.00115 0.00251 2.09650 A51 2.23314 -0.00027 0.00013 -0.00162 -0.00150 2.23164 A52 1.99247 0.00005 0.00459 -0.00779 -0.00324 1.98923 A53 2.10293 -0.00021 -0.00652 0.00932 0.00281 2.10574 A54 2.18772 0.00017 0.00196 -0.00164 0.00033 2.18805 A55 2.11500 0.00132 0.00323 -0.00006 0.00317 2.11817 A56 2.08136 -0.00059 0.00036 -0.00291 -0.00255 2.07881 A57 2.08683 -0.00073 -0.00359 0.00297 -0.00062 2.08621 A58 2.10123 0.00055 0.00243 -0.00208 0.00036 2.10159 A59 2.11085 -0.00060 -0.00374 0.00338 -0.00036 2.11049 A60 2.07109 0.00005 0.00130 -0.00130 0.00000 2.07110 A61 2.08581 0.00058 0.00223 -0.00157 0.00066 2.08647 A62 2.09741 0.00036 0.00195 -0.00078 0.00116 2.09857 A63 2.09996 -0.00093 -0.00418 0.00236 -0.00182 2.09814 A64 2.10486 -0.00138 -0.00532 0.00376 -0.00155 2.10330 A65 2.08961 0.00023 0.00146 -0.00057 0.00089 2.09050 A66 2.08872 0.00116 0.00386 -0.00319 0.00067 2.08938 A67 2.08330 0.00102 0.00382 -0.00255 0.00128 2.08457 A68 2.09960 -0.00102 -0.00442 0.00268 -0.00173 2.09787 A69 2.10028 0.00000 0.00060 -0.00014 0.00046 2.10074 A70 2.10434 -0.00004 0.00042 -0.00054 -0.00012 2.10423 A71 2.08422 -0.00070 -0.00465 0.00387 -0.00078 2.08344 A72 2.09462 0.00074 0.00424 -0.00334 0.00090 2.09551 A73 3.12556 0.00146 0.01426 -0.01497 -0.00072 3.12484 A74 3.14061 0.00005 0.00062 -0.00078 -0.00016 3.14046 D1 -0.00168 -0.00017 -0.00545 0.01726 0.01180 0.01012 D2 3.07299 0.00012 0.00062 0.01616 0.01677 3.08976 D3 -0.00088 0.00013 0.00427 -0.01779 -0.01356 -0.01443 D4 3.13549 0.00008 -0.00216 0.00040 -0.00175 3.13374 D5 -2.88583 0.00257 0.00772 -0.00298 0.00477 -2.88106 D6 -0.79578 -0.00318 -0.00774 0.01250 0.00476 -0.79102 D7 1.27875 0.00283 -0.01003 0.02257 0.01251 1.29126 D8 0.00629 -0.00023 -0.00352 0.00834 0.00482 0.01111 D9 3.13419 0.00012 0.00072 0.00331 0.00403 3.13822 D10 -0.01304 0.00015 0.00078 -0.00313 -0.00232 -0.01536 D11 3.13990 -0.00017 -0.00449 0.00287 -0.00160 3.13830 D12 -0.01099 -0.00011 -0.00384 0.00712 0.00326 -0.00774 D13 -3.03937 -0.00001 0.01195 -0.01726 -0.00522 -3.04458 D14 0.00283 0.00023 0.00464 -0.00973 -0.00509 -0.00225 D15 -3.12532 -0.00011 0.00048 -0.00480 -0.00431 -3.12963 D16 0.01591 -0.00001 0.00196 -0.00241 -0.00045 0.01546 D17 -3.13635 0.00029 0.00692 -0.00809 -0.00118 -3.13753 D18 3.03299 -0.00027 -0.01636 0.02475 0.00845 3.04144 D19 -0.11927 0.00002 -0.01140 0.01907 0.00772 -0.11156 D20 1.76807 -0.00064 -0.01813 0.01529 -0.00285 1.76522 D21 -0.34899 0.00027 -0.01545 0.02002 0.00456 -0.34443 D22 -2.43613 -0.00019 -0.01805 0.02338 0.00532 -2.43081 D23 -1.23677 -0.00044 0.00182 -0.01512 -0.01329 -1.25006 D24 2.92936 0.00046 0.00450 -0.01039 -0.00588 2.92348 D25 0.84222 0.00000 0.00190 -0.00702 -0.00512 0.83710 D26 0.00386 0.00017 0.00509 -0.01156 -0.00646 -0.00259 D27 -3.07400 -0.00011 -0.00062 -0.01038 -0.01100 -3.08500 D28 -0.00459 -0.00008 -0.00183 -0.00221 -0.00403 -0.00861 D29 -3.13480 -0.00016 -0.00495 0.00801 0.00307 -3.13173 D30 1.24112 -0.00046 -0.02928 0.05841 0.02917 1.27030 D31 -0.87530 0.00451 -0.00993 0.04303 0.03311 -0.84219 D32 -2.90666 -0.00414 -0.02466 0.03557 0.01088 -2.89578 D33 -2.95724 -0.00072 -0.02931 0.04878 0.01950 -2.93774 D34 1.20952 0.00425 -0.00996 0.03339 0.02344 1.23296 D35 -0.82185 -0.00440 -0.02469 0.02593 0.00122 -0.82063 D36 -0.85474 -0.00075 -0.03157 0.05418 0.02263 -0.83211 D37 -2.97116 0.00423 -0.01222 0.03879 0.02656 -2.94460 D38 1.28066 -0.00442 -0.02695 0.03134 0.00434 1.28500 D39 -0.18552 0.00287 0.10091 0.05415 0.15507 -0.03045 D40 3.02325 0.00454 0.12387 0.03800 0.16200 -3.09794 D41 1.84910 0.00258 0.08853 0.06644 0.15482 2.00392 D42 -1.22532 0.00424 0.11149 0.05029 0.16175 -1.06356 D43 -2.33652 0.00528 0.10853 0.05753 0.16602 -2.17050 D44 0.87225 0.00695 0.13149 0.04138 0.17296 1.04520 D45 0.09541 0.00143 0.00517 -0.01278 -0.00756 0.08785 D46 -3.04190 0.00138 0.01191 -0.01490 -0.00295 -3.04485 D47 -1.95696 -0.00068 -0.00341 0.00444 0.00096 -1.95599 D48 1.18892 -0.00074 0.00333 0.00232 0.00557 1.19449 D49 2.24228 -0.00013 -0.00845 -0.00286 -0.01128 2.23101 D50 -0.89502 -0.00019 -0.00171 -0.00497 -0.00667 -0.90170 D51 -3.09839 -0.00022 0.01335 -0.01133 0.00200 -3.09640 D52 -0.00628 0.00048 -0.00334 0.01531 0.01195 0.00567 D53 -0.02158 -0.00118 -0.00962 0.00568 -0.00372 -0.02530 D54 3.07053 -0.00048 -0.02630 0.03232 0.00623 3.07677 D55 0.02906 0.00387 0.01501 0.01059 0.02572 0.05478 D56 -3.13084 -0.00125 -0.01098 0.00377 -0.00717 -3.13801 D57 -3.04638 0.00588 0.03812 -0.00557 0.03264 -3.01374 D58 0.07690 0.00076 0.01213 -0.01239 -0.00025 0.07666 D59 3.11540 0.00114 0.00767 0.01418 0.02192 3.13731 D60 -0.06117 0.00051 -0.00353 0.01023 0.00680 -0.05437 D61 0.02165 0.00052 0.02379 -0.01165 0.01223 0.03388 D62 3.12827 -0.00011 0.01258 -0.01560 -0.00289 3.12538 D63 -3.08346 -0.00017 -0.00063 -0.01913 -0.01967 -3.10314 D64 0.09720 -0.00057 0.01221 -0.03116 -0.01890 0.07830 D65 0.09378 0.00043 0.01064 -0.01504 -0.00433 0.08945 D66 -3.00874 0.00003 0.02348 -0.02707 -0.00356 -3.01230 D67 -0.03939 -0.00075 -0.00719 0.00693 -0.00020 -0.03959 D68 3.06114 -0.00033 -0.02064 0.01951 -0.00104 3.06009 D69 3.07745 -0.00505 -0.03080 -0.00059 -0.03119 3.04626 D70 -0.04537 0.00008 -0.00399 0.00623 0.00218 -0.04319 D71 0.10292 -0.00037 -0.00550 0.00364 -0.00185 0.10107 D72 -3.11059 -0.00020 0.00084 0.00226 0.00311 -3.10748 D73 -3.04290 -0.00031 -0.01210 0.00572 -0.00640 -3.04929 D74 0.02677 -0.00014 -0.00576 0.00433 -0.00144 0.02534 D75 0.00333 -0.00007 -0.00243 0.01566 0.01322 0.01655 D76 3.13290 0.00002 0.00082 0.00494 0.00575 3.13865 D77 -3.13253 -0.00002 0.00459 -0.00432 0.00028 -3.13225 D78 -0.00295 0.00006 0.00785 -0.01504 -0.00719 -0.01015 D79 -3.06282 0.00004 0.00771 -0.01587 -0.00816 -3.07097 D80 0.08007 -0.00001 0.00635 -0.01394 -0.00759 0.07248 D81 0.09150 -0.00004 0.00422 -0.00440 -0.00018 0.09132 D82 -3.04879 -0.00010 0.00286 -0.00248 0.00038 -3.04841 D83 -3.13872 -0.00004 -0.00024 0.00068 0.00044 -3.13828 D84 0.00791 0.00000 0.00148 -0.00122 0.00027 0.00818 D85 0.00157 0.00001 0.00113 -0.00126 -0.00013 0.00144 D86 -3.13498 0.00005 0.00285 -0.00316 -0.00030 -3.13529 D87 3.13941 0.00003 0.00014 -0.00107 -0.00092 3.13849 D88 -0.00038 0.00001 -0.00063 0.00040 -0.00023 -0.00061 D89 -0.00091 -0.00003 -0.00120 0.00083 -0.00037 -0.00128 D90 -3.14070 -0.00004 -0.00197 0.00230 0.00032 -3.14037 D91 -0.00106 0.00001 -0.00027 0.00074 0.00046 -0.00060 D92 -3.14112 0.00002 0.00053 -0.00045 0.00008 -3.14104 D93 3.13560 -0.00003 -0.00197 0.00261 0.00064 3.13624 D94 -0.00445 -0.00002 -0.00117 0.00142 0.00025 -0.00421 D95 -0.00010 -0.00001 -0.00054 0.00022 -0.00032 -0.00042 D96 3.14145 0.00001 0.00018 -0.00040 -0.00022 3.14123 D97 3.13995 -0.00003 -0.00133 0.00141 0.00007 3.14002 D98 -0.00168 -0.00001 -0.00061 0.00078 0.00017 -0.00151 D99 0.00075 0.00000 0.00047 -0.00064 -0.00017 0.00058 D100 3.14105 0.00002 0.00072 -0.00071 0.00000 3.14106 D101 -3.14079 -0.00002 -0.00025 -0.00002 -0.00027 -3.14106 D102 -0.00049 -0.00000 -0.00000 -0.00009 -0.00010 -0.00059 D103 -0.00024 0.00002 0.00041 0.00011 0.00051 0.00027 D104 3.13954 0.00003 0.00118 -0.00136 -0.00019 3.13935 D105 -3.14054 0.00000 0.00016 0.00018 0.00034 -3.14020 D106 -0.00076 0.00001 0.00093 -0.00129 -0.00036 -0.00112 Item Value Threshold Converged? Maximum Force 0.014180 0.000002 NO RMS Force 0.002311 0.000001 NO Maximum Displacement 0.659489 0.000006 NO RMS Displacement 0.108844 0.000004 NO Predicted change in Energy=-1.305085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233428 5.348947 7.764711 2 9 0 -0.282972 7.326390 1.512408 3 9 0 3.078828 10.085454 4.753122 4 8 0 2.761078 5.880834 5.112368 5 1 0 1.819450 5.685207 5.070990 6 7 0 4.863743 6.305141 1.484630 7 7 0 4.853962 8.276875 2.599443 8 7 0 4.711253 7.240774 3.452451 9 7 0 1.925191 7.723985 8.765827 10 7 0 -0.156590 9.157860 15.918689 11 6 0 4.938763 7.659864 1.438664 12 6 0 4.707777 6.081601 2.775211 13 6 0 4.460306 7.469437 4.853019 14 6 0 2.960597 7.267439 5.177552 15 6 0 2.075391 8.040419 4.149403 16 6 0 1.247495 7.323716 3.287153 17 6 0 0.515557 8.027883 2.350590 18 6 0 0.532622 9.416921 2.287325 19 6 0 1.381499 10.147853 3.110578 20 6 0 2.136792 9.421993 3.992593 21 6 0 2.620647 7.809431 6.500271 22 6 0 2.249271 7.103436 7.620967 23 6 0 1.773266 5.510629 9.362100 24 6 0 1.663496 6.860103 9.745386 25 6 0 1.275963 7.335608 11.078524 26 6 0 1.079301 6.446830 12.139063 27 6 0 0.710439 6.916126 13.386490 28 6 0 0.535374 8.288475 13.582271 29 6 0 0.730745 9.186630 12.528311 30 6 0 1.098896 8.706434 11.286566 31 6 0 0.154118 8.778384 14.868150 32 1 0 5.072718 8.208861 0.522203 33 1 0 4.601432 5.128437 3.260732 34 1 0 1.186462 6.247012 3.301909 35 1 0 -0.164701 9.892569 1.603541 36 1 0 2.655448 8.883121 6.615818 37 1 0 1.604823 4.635570 9.967369 38 1 0 1.215459 5.384825 12.005046 39 1 0 0.559833 6.227490 14.203464 40 1 0 0.593666 10.245559 12.685014 41 1 0 1.250324 9.390351 10.465550 42 1 0 4.766122 8.482961 5.075046 43 1 0 5.037728 6.768568 5.450484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.023806 0.000000 3 F 5.676167 5.423685 0.000000 4 O 2.756129 4.931083 4.231885 0.000000 5 H 2.746012 4.447152 4.587945 0.962624 0.000000 6 N 6.875485 5.247132 5.306574 4.214466 4.744894 7 N 6.489989 5.336024 3.325718 4.054130 4.693991 8 N 5.321110 5.358487 3.528280 2.899645 3.660872 9 N 2.595775 7.592506 4.796791 4.176562 4.221329 10 N 9.311679 14.522782 11.661828 11.663116 11.560131 11 C 7.257965 5.232892 4.508712 4.626377 5.179110 12 C 5.617321 5.296390 4.753572 3.048319 3.710817 13 C 4.234786 5.803346 2.960068 2.340576 3.194543 14 C 3.301936 4.894639 2.852250 1.402401 1.953722 15 C 4.509928 3.609080 2.356593 2.461965 2.542017 16 C 4.992024 2.343514 3.623540 2.775653 2.488758 17 C 6.280166 1.353621 4.071378 4.156874 3.819534 18 C 7.031566 2.374028 3.606973 5.044878 4.830156 19 C 6.739157 3.644895 2.362789 4.910993 4.893897 20 C 5.552289 4.049460 1.380586 3.766090 3.902206 21 C 2.793337 5.791641 2.905639 2.380227 2.682739 22 C 1.760439 6.616378 4.219612 2.837212 2.949322 23 C 1.670192 8.315213 6.623910 4.378704 4.294908 24 C 2.555677 8.472785 6.109726 4.860916 4.822310 25 C 3.980568 9.692314 7.129003 6.317987 6.253772 26 C 4.655352 10.749661 8.472886 7.247287 7.147415 27 C 6.031579 11.922626 9.496786 8.587086 8.478951 28 C 6.735593 12.135769 9.362273 9.082387 8.992650 29 C 6.299028 11.217764 8.171593 8.369394 8.310047 30 C 4.996333 9.967359 6.964748 6.990535 6.948409 31 C 8.157414 13.441546 10.610190 10.505585 10.407949 32 H 8.288221 5.517488 5.039631 5.642074 6.135474 33 H 5.093319 5.634274 5.396070 2.716903 3.365480 34 H 4.671109 2.554723 4.518928 2.427192 1.961108 35 H 8.022190 2.570519 4.525212 6.079972 5.801892 36 H 3.740113 6.091183 2.257098 3.359352 3.648566 37 H 2.399115 9.071420 7.685200 5.143797 5.012219 38 H 4.360962 10.775455 8.840727 7.081241 6.966790 39 H 6.710461 12.766394 10.513714 9.360218 9.234868 40 H 7.132672 11.580896 8.313637 9.005191 8.959504 41 H 4.959231 9.315025 6.038081 6.576903 6.569115 42 H 4.844676 6.286764 2.349166 3.285219 4.063290 43 H 3.903213 6.643001 3.914760 2.466887 3.416871 6 7 8 9 10 6 N 0.000000 7 N 2.265091 0.000000 8 N 2.184258 1.349627 0.000000 9 N 7.978974 6.848918 6.018936 0.000000 10 N 15.546183 14.257773 13.519549 7.586386 0.000000 11 C 1.357577 1.317308 2.069478 7.922944 15.423286 12 C 1.319051 2.207146 1.342516 6.806444 14.348395 13 C 3.586697 2.426011 1.441129 4.669225 12.108491 14 C 4.264463 3.354167 2.457941 3.762475 11.342953 15 C 4.229315 3.190414 2.841292 4.629693 12.031065 16 C 4.166993 3.793159 3.468691 5.534921 12.840998 17 C 4.756516 4.352664 4.408799 6.575309 13.631652 18 C 5.393153 4.480078 4.853256 6.839318 13.651235 19 C 5.434718 3.977413 4.433424 6.176777 12.938065 20 C 4.841581 3.261162 3.417209 5.070677 12.147474 21 C 5.696580 4.519144 3.739413 2.371435 9.911504 22 C 6.717691 5.777290 4.843216 1.341944 8.880373 23 C 8.499225 7.929460 6.822691 2.297296 7.746967 24 C 8.876353 7.953038 7.002482 1.332034 6.833892 25 C 10.294505 9.251102 8.364640 2.433291 5.366564 26 C 11.307476 10.421203 9.448737 3.704777 4.812763 27 C 12.620519 11.635326 10.714337 4.845491 3.491295 28 C 13.000819 11.801392 11.006765 5.044638 2.587179 29 C 12.138680 10.789393 10.099605 4.209789 3.504691 30 C 10.771176 9.473708 8.750465 2.828798 4.820435 31 C 14.401948 13.147669 12.387489 6.441025 1.159386 32 H 2.143381 2.089834 3.107122 8.837384 16.287973 33 H 2.146620 3.227032 2.123861 6.648699 14.110241 34 H 4.102228 4.250218 3.665294 5.708027 13.017679 35 H 6.178108 5.365562 5.850249 7.769732 14.333992 36 H 6.152368 4.618686 4.114671 2.549394 9.722472 37 H 9.239313 8.837553 7.673406 3.329362 7.679315 38 H 11.173008 10.491331 9.424012 4.058070 5.606684 39 H 13.427524 12.541644 11.569153 5.802723 3.470205 40 H 12.617807 11.124054 10.546253 4.846785 3.493227 41 H 10.160327 8.723628 8.110627 2.474122 5.636505 42 H 4.200419 2.485719 2.044225 4.718982 11.927832 43 H 3.996628 3.230665 2.078870 4.646742 11.927824 11 12 13 14 15 11 C 0.000000 12 C 2.081017 0.000000 13 C 3.452971 2.510900 0.000000 14 C 4.248108 3.198451 1.547659 0.000000 15 C 3.961291 3.557362 2.551257 1.561466 0.000000 16 C 4.141904 3.711938 3.577055 2.551763 1.393754 17 C 4.531203 4.641447 4.704791 3.814212 2.380960 18 C 4.818875 5.366033 5.079584 4.343817 2.782486 19 C 4.651829 5.264124 4.437236 3.881072 2.449883 20 C 4.180753 4.387505 3.154604 2.593239 1.391800 21 C 5.569192 4.606254 2.492665 1.469323 2.424302 22 C 6.764899 5.528991 3.561483 2.550129 3.599990 23 C 8.798888 7.233565 5.602582 4.691117 5.802010 24 C 8.964855 7.645721 5.668217 4.765868 5.733919 25 C 10.317372 9.071653 6.993916 6.137110 7.010604 26 C 11.439643 10.048927 8.097119 7.257776 8.207703 27 C 12.695764 11.369889 9.337439 8.518996 9.404834 28 C 12.932602 11.792870 9.606026 8.807016 9.560972 29 C 11.959043 10.980936 8.704509 7.917651 8.563176 30 C 10.621726 9.610251 7.363407 6.546503 7.234377 31 C 14.300175 13.200288 10.979956 10.201322 10.914551 32 H 1.076680 3.120010 4.435963 5.198038 4.708388 33 H 3.137172 1.074970 2.834709 3.307848 3.956040 34 H 4.421267 3.564327 3.823391 2.776124 2.173649 35 H 5.572925 6.295818 6.149907 5.425159 3.863921 36 H 5.789025 5.177917 2.891966 2.184526 2.670171 37 H 9.643668 7.965329 6.507009 5.630916 6.757452 38 H 11.431852 9.893009 8.125646 7.294136 8.336833 39 H 13.570809 12.158605 10.207200 9.397460 10.328009 40 H 12.330697 11.509502 9.165036 8.416267 8.939508 41 H 9.903729 9.057766 6.744954 5.949347 6.511280 42 H 3.732368 3.325534 1.081689 2.178973 2.879703 43 H 4.110828 2.781704 1.087014 2.153564 3.476472 16 17 18 19 20 16 C 0.000000 17 C 1.381570 0.000000 18 C 2.427387 1.390583 0.000000 19 C 2.832823 2.412822 1.390179 0.000000 20 C 2.385636 2.695945 2.341223 1.369413 0.000000 21 C 3.527831 4.658216 4.969184 4.300433 3.020417 22 C 4.453540 5.624699 6.061917 5.510455 4.307372 23 C 6.361501 7.555109 8.176231 7.793514 6.653008 24 C 6.488202 7.573934 7.964852 7.410095 6.315213 25 C 7.791432 8.788305 9.064745 8.450327 7.436696 26 C 8.896826 9.931351 10.304224 9.762296 8.736981 27 C 10.121816 11.093469 11.378799 10.792995 9.826451 28 C 10.364715 11.234721 11.351177 10.669094 9.788326 29 C 9.441212 10.245731 10.245491 9.489001 8.653950 30 C 8.119396 8.980667 9.044987 8.306885 7.402114 31 C 11.723097 12.545245 12.602704 11.900521 11.073525 32 H 4.802162 4.913601 5.018719 4.907594 4.704781 33 H 4.008596 5.092104 5.991146 5.965321 5.004467 34 H 1.078534 2.127586 3.391934 3.910398 3.385362 35 H 3.380511 2.120822 1.086306 2.174181 3.350504 36 H 3.936252 4.847962 4.850483 3.938172 2.727764 37 H 7.209653 8.408901 9.110105 8.800610 7.674033 38 H 8.930956 10.034148 10.543157 10.090866 9.019256 39 H 10.992745 11.988911 12.335622 11.793918 10.814506 40 H 9.863288 10.569981 10.430834 9.607292 8.866661 41 H 7.469965 8.261282 8.209700 7.395041 6.533452 42 H 4.113532 5.069227 5.154240 4.252843 2.994472 43 H 4.399325 5.625411 6.108628 5.501159 4.193035 21 22 23 24 25 21 C 0.000000 22 C 1.375612 0.000000 23 C 3.767308 2.407314 0.000000 24 C 3.513991 2.217092 1.407137 0.000000 25 C 4.795111 3.599436 2.554206 1.467497 0.000000 26 C 6.002366 4.713083 3.011574 2.498353 1.397621 27 C 7.201868 5.970288 4.393260 3.764186 2.412983 28 C 7.398146 6.314975 5.201792 4.246716 2.779420 29 C 6.465731 5.543252 4.962330 3.745321 2.413592 30 C 5.101858 4.162881 3.790977 2.470415 1.397783 31 C 8.777473 7.727663 6.604274 5.674569 4.207303 32 H 6.473754 7.719214 9.813797 9.925172 11.252282 33 H 4.648209 5.333379 6.735821 7.326722 8.777712 34 H 3.837650 4.529601 6.132904 6.490134 7.852949 35 H 6.006296 7.058040 9.118791 8.878502 9.919116 36 H 1.080450 2.083886 4.437793 3.856263 4.920724 37 H 4.808957 3.465730 1.077243 2.236350 2.938200 38 H 6.177039 4.821052 2.704097 2.735552 2.160476 39 H 8.129494 6.852062 5.042332 4.636026 3.392052 40 H 6.949418 6.185348 5.903623 4.609476 3.393251 41 H 4.483362 3.784115 4.067347 2.662988 2.144380 42 H 2.662324 3.836579 6.014214 5.837125 7.038421 43 H 2.833325 3.549454 5.247844 5.462600 6.793177 26 27 28 29 30 26 C 0.000000 27 C 1.382886 0.000000 28 C 2.402157 1.397254 0.000000 29 C 2.789177 2.427359 1.398458 0.000000 30 C 2.415149 2.786715 2.400523 1.381323 0.000000 31 C 3.706753 2.443934 1.427883 2.444178 3.704797 32 H 12.409817 13.645165 13.826034 12.804507 11.485223 33 H 9.642008 10.993936 11.534853 10.832320 9.459589 34 H 8.840062 10.117958 10.501301 9.694098 8.355308 35 H 11.154276 12.184538 12.105916 10.984114 9.836898 36 H 6.239069 7.313968 7.306147 6.225285 4.926455 37 H 2.876298 4.206096 5.249280 5.294769 4.309080 38 H 1.079052 2.123279 3.373623 3.868135 3.400424 39 H 2.140026 1.079050 2.152704 3.404681 3.865753 40 H 3.868364 3.404531 2.153752 1.079202 2.140051 41 H 3.390311 3.865896 3.382194 2.136925 1.079231 42 H 8.224281 9.379959 9.503153 8.504738 7.216749 43 H 7.778801 9.040320 9.418454 8.630919 7.302710 31 32 33 34 35 31 C 0.000000 32 H 15.176402 0.000000 33 H 12.955032 4.148573 0.000000 34 H 11.884927 5.165133 3.593734 0.000000 35 H 13.315138 5.606668 6.939687 4.242662 0.000000 36 H 8.623723 6.590141 5.398250 4.482073 5.839105 37 H 6.579141 10.677353 7.362171 6.870235 10.035979 38 H 4.565090 12.438220 9.380489 8.745788 11.419978 39 H 2.667109 14.541969 11.716903 10.919567 13.142139 40 H 2.666812 13.120366 11.448328 10.216773 11.113000 41 H 4.578106 10.718058 9.016831 7.823197 8.988310 42 H 10.828792 4.571380 3.817288 4.577931 6.192847 43 H 10.797288 5.134552 2.770450 4.440794 7.184958 36 37 38 39 40 36 H 0.000000 37 H 5.511660 0.000000 38 H 6.584484 2.205700 0.000000 39 H 8.307608 4.644428 2.443966 0.000000 40 H 6.553039 6.315062 4.947294 4.295546 0.000000 41 H 4.129419 4.793933 4.291329 4.944944 2.467508 42 H 2.643681 6.980763 8.380367 10.300875 8.855944 43 H 3.391842 6.061087 7.712767 9.846774 9.174834 41 42 43 41 H 0.000000 42 H 6.499364 0.000000 43 H 6.809484 1.775914 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3342701 0.0584192 0.0558276 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.0025531287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9673614999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.055237 -0.029632 0.019559 Rot= 0.999997 0.000557 -0.000441 -0.002372 Ang= 0.28 deg. B after Tr= 0.005118 -0.018263 0.010408 Rot= 1.000000 0.000651 -0.000536 -0.000292 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2064 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2964 854. Error on total polarization charges = 0.00996 SCF Done: E(RPW6B95D3) = -1756.80517220 A.U. after 14 cycles NFock= 14 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 -0.000572054 -0.002416589 -0.002328496 2 9 0.001545497 0.002055332 0.001569500 3 9 -0.000844870 -0.003069224 0.001262884 4 8 0.002388470 -0.003041338 -0.001814104 5 1 -0.002292578 0.000371129 -0.000763147 6 7 -0.001167082 0.002235721 0.002501885 7 7 -0.001024892 -0.002732576 -0.001701179 8 7 0.000092873 -0.000835483 0.005386903 9 7 -0.000128670 -0.000334895 -0.000199532 10 7 0.000316618 0.000308154 -0.001175839 11 6 0.001660050 0.001660849 -0.003967383 12 6 0.000725762 -0.000356453 -0.001009747 13 6 -0.000586788 0.000426939 -0.002441174 14 6 0.001370322 0.004072030 -0.001207445 15 6 -0.000279140 -0.001415478 0.000527035 16 6 -0.000657785 0.000302908 0.000947087 17 6 -0.001467134 -0.002308613 -0.001318393 18 6 -0.000119839 0.003344787 -0.000644616 19 6 -0.001708090 -0.007497391 -0.000958545 20 6 0.003767338 0.004543821 0.002495064 21 6 -0.000174849 0.001875105 0.000056645 22 6 0.000720615 0.002679874 0.001012764 23 6 0.000396784 0.001244622 0.004039589 24 6 -0.000952103 -0.001634495 -0.000978159 25 6 0.000245978 -0.000737812 -0.000499035 26 6 -0.000308066 0.001558718 0.000473424 27 6 0.000313956 0.000264595 -0.001388486 28 6 -0.000239818 0.001462134 0.000514901 29 6 0.000330078 -0.001806371 -0.000529693 30 6 -0.000134970 0.000423263 0.000499087 31 6 -0.000451534 -0.001034251 0.001829021 32 1 0.000113454 0.000236060 -0.000614774 33 1 -0.000433236 -0.000679322 0.000503320 34 1 0.000168440 -0.000381012 -0.000914931 35 1 -0.000040413 0.000146171 -0.000025063 36 1 -0.000172256 0.000888106 -0.000377728 37 1 -0.000137660 0.000082923 0.000531640 38 1 0.000218776 -0.000682231 -0.000312252 39 1 -0.000124151 -0.000038768 0.000574255 40 1 -0.000129808 0.000397439 0.000371018 41 1 0.000212633 -0.000181155 -0.000556592 42 1 -0.000116125 0.001189679 0.000085722 43 1 -0.000323737 -0.000586900 0.000544569 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497391 RMS 0.001638646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006653312 RMS 0.001253814 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 1.22D-05 DEPred=-1.31D-03 R=-9.34D-03 Trust test=-9.34D-03 RLast= 2.69D-01 DXMaxT set to 1.09D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50156. Iteration 1 RMS(Cart)= 0.02327624 RMS(Int)= 0.00017572 Iteration 2 RMS(Cart)= 0.00030420 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32675 0.00263 0.00880 0.00000 0.00881 3.33555 R2 3.15621 0.00330 0.01657 0.00000 0.01657 3.17277 R3 2.55797 -0.00295 -0.00938 0.00000 -0.00938 2.54859 R4 2.60893 -0.00136 -0.01663 0.00000 -0.01663 2.59230 R5 1.81910 0.00220 0.00268 0.00000 0.00268 1.82177 R6 2.65015 0.00275 0.00834 0.00000 0.00834 2.65850 R7 2.56545 -0.00064 0.00025 0.00000 0.00026 2.56571 R8 2.49265 0.00057 -0.00182 0.00000 -0.00182 2.49083 R9 2.55043 0.00210 0.00317 0.00000 0.00317 2.55359 R10 2.48935 0.00031 -0.00072 0.00000 -0.00072 2.48863 R11 2.53699 0.00008 0.00202 0.00000 0.00201 2.53900 R12 2.72334 -0.00100 -0.00259 0.00000 -0.00259 2.72074 R13 2.53591 -0.00036 -0.00665 0.00000 -0.00665 2.52925 R14 2.51718 0.00020 0.00764 0.00000 0.00764 2.52482 R15 2.19092 -0.00105 -0.00033 0.00000 -0.00033 2.19059 R16 2.03463 0.00066 0.00074 0.00000 0.00074 2.03537 R17 2.03140 0.00087 0.00111 0.00000 0.00111 2.03250 R18 2.92465 -0.00079 -0.00400 0.00000 -0.00400 2.92065 R19 2.04410 0.00110 0.00188 0.00000 0.00188 2.04597 R20 2.05416 0.00051 0.00095 0.00000 0.00095 2.05511 R21 2.95074 -0.00427 0.00440 0.00000 0.00440 2.95514 R22 2.77662 0.00244 -0.00185 0.00000 -0.00185 2.77477 R23 2.63381 0.00100 -0.00046 0.00000 -0.00041 2.63340 R24 2.63012 -0.00316 -0.00004 0.00000 -0.00007 2.63005 R25 2.61079 0.00082 0.00141 0.00000 0.00147 2.61226 R26 2.03813 0.00036 0.00069 0.00000 0.00069 2.03883 R27 2.62782 0.00040 0.00613 0.00000 0.00616 2.63398 R28 2.62706 -0.00208 -0.01582 0.00000 -0.01586 2.61120 R29 2.05282 0.00010 -0.00128 0.00000 -0.00128 2.05154 R30 2.58782 -0.00119 -0.00880 0.00000 -0.00887 2.57895 R31 2.59953 0.00187 0.00615 0.00000 0.00615 2.60568 R32 2.04175 0.00084 0.00032 0.00000 0.00032 2.04207 R33 2.65910 -0.00168 -0.01236 0.00000 -0.01237 2.64674 R34 2.03569 0.00025 -0.00014 0.00000 -0.00014 2.03555 R35 2.77317 -0.00027 0.00059 0.00000 0.00059 2.77375 R36 2.64112 -0.00052 -0.00015 0.00000 -0.00015 2.64097 R37 2.64143 -0.00009 0.00063 0.00000 0.00063 2.64206 R38 2.61327 -0.00019 -0.00128 0.00000 -0.00128 2.61199 R39 2.03911 0.00074 0.00133 0.00000 0.00133 2.04044 R40 2.64043 -0.00018 0.00084 0.00000 0.00084 2.64127 R41 2.03911 0.00048 0.00087 0.00000 0.00087 2.03997 R42 2.64270 -0.00023 -0.00027 0.00000 -0.00027 2.64243 R43 2.69831 0.00038 -0.00046 0.00000 -0.00046 2.69785 R44 2.61032 0.00020 -0.00030 0.00000 -0.00030 2.61002 R45 2.03940 0.00046 0.00096 0.00000 0.00096 2.04036 R46 2.03945 0.00034 0.00036 0.00000 0.00036 2.03981 A1 1.55489 -0.00007 -0.00294 0.00000 -0.00292 1.55197 A2 1.91995 -0.00147 -0.00761 0.00000 -0.00761 1.91233 A3 1.78112 0.00276 0.00574 0.00000 0.00575 1.78687 A4 1.77640 0.00298 0.00657 0.00000 0.00656 1.78297 A5 1.92228 -0.00213 -0.00493 0.00000 -0.00490 1.91738 A6 2.10697 0.00164 -0.00007 0.00000 -0.00003 2.10694 A7 2.24825 0.00047 0.00305 0.00000 0.00311 2.25135 A8 1.95511 0.00112 -0.00033 0.00000 -0.00032 1.95479 A9 2.01973 -0.00331 -0.00708 0.00000 -0.00708 2.01266 A10 2.14661 0.00155 0.00307 0.00000 0.00307 2.14969 A11 2.11674 0.00178 0.00404 0.00000 0.00404 2.12079 A12 1.92510 -0.00029 -0.00033 0.00000 -0.00034 1.92476 A13 2.21915 0.00031 0.00101 0.00000 0.00102 2.22017 A14 2.13887 -0.00002 -0.00065 0.00000 -0.00065 2.13823 A15 1.93031 0.00012 0.00119 0.00000 0.00119 1.93150 A16 1.87436 0.00039 0.00379 0.00000 0.00379 1.87815 A17 1.91704 -0.00007 0.00005 0.00000 0.00005 1.91709 A18 1.93180 -0.00007 -0.00103 0.00000 -0.00102 1.93078 A19 1.89160 -0.00066 -0.00389 0.00000 -0.00389 1.88772 A20 1.91892 0.00031 -0.00007 0.00000 -0.00006 1.91886 A21 1.83088 -0.00091 -0.00070 0.00000 -0.00062 1.83026 A22 1.95865 -0.00022 -0.00695 0.00000 -0.00694 1.95170 A23 1.95373 0.00255 0.00532 0.00000 0.00536 1.95909 A24 1.92480 0.00086 -0.00561 0.00000 -0.00560 1.91920 A25 1.94424 -0.00009 0.01126 0.00000 0.01128 1.95551 A26 1.85353 -0.00211 -0.00339 0.00000 -0.00342 1.85012 A27 2.08236 0.00492 0.00317 0.00000 0.00318 2.08553 A28 2.14192 -0.00665 -0.01293 0.00000 -0.01293 2.12899 A29 2.05663 0.00174 0.00881 0.00000 0.00887 2.06551 A30 2.06234 -0.00072 0.00635 0.00000 0.00651 2.06885 A31 2.13946 0.00093 -0.00391 0.00000 -0.00393 2.13553 A32 2.08073 -0.00023 -0.00323 0.00000 -0.00326 2.07747 A33 2.05800 0.00099 0.00389 0.00000 0.00384 2.06185 A34 2.09062 -0.00059 0.00109 0.00000 0.00104 2.09166 A35 2.13348 -0.00039 -0.00500 0.00000 -0.00490 2.12858 A36 2.10105 -0.00174 -0.02147 0.00000 -0.02148 2.07957 A37 2.04669 0.00098 0.01236 0.00000 0.01238 2.05907 A38 2.13473 0.00076 0.00871 0.00000 0.00874 2.14347 A39 2.02585 0.00376 0.04455 0.00000 0.04439 2.07024 A40 2.03205 -0.00251 0.01303 0.00000 0.01307 2.04513 A41 2.06738 0.00517 0.02129 0.00000 0.02133 2.08872 A42 2.18266 -0.00263 -0.03443 0.00000 -0.03452 2.14814 A43 2.22251 0.00367 0.00438 0.00000 0.00438 2.22689 A44 2.04360 -0.00224 0.00061 0.00000 0.00062 2.04422 A45 2.01704 -0.00143 -0.00501 0.00000 -0.00501 2.01203 A46 1.97037 -0.00119 0.00067 0.00000 0.00068 1.97105 A47 2.19006 0.00233 0.00033 0.00000 0.00033 2.19039 A48 2.12106 -0.00113 -0.00091 0.00000 -0.00091 2.12015 A49 1.95502 -0.00066 -0.00219 0.00000 -0.00216 1.95286 A50 2.09650 0.00083 0.00131 0.00000 0.00132 2.09782 A51 2.23164 -0.00017 0.00084 0.00000 0.00086 2.23249 A52 1.98923 0.00082 0.00483 0.00000 0.00484 1.99407 A53 2.10574 -0.00067 -0.00597 0.00000 -0.00597 2.09978 A54 2.18805 -0.00014 0.00121 0.00000 0.00121 2.18926 A55 2.11817 0.00045 0.00067 0.00000 0.00067 2.11884 A56 2.07881 -0.00002 0.00153 0.00000 0.00153 2.08034 A57 2.08621 -0.00043 -0.00220 0.00000 -0.00220 2.08401 A58 2.10159 0.00036 0.00152 0.00000 0.00152 2.10311 A59 2.11049 -0.00043 -0.00244 0.00000 -0.00244 2.10806 A60 2.07110 0.00007 0.00091 0.00000 0.00091 2.07200 A61 2.08647 0.00043 0.00123 0.00000 0.00123 2.08770 A62 2.09857 0.00014 0.00078 0.00000 0.00078 2.09935 A63 2.09814 -0.00057 -0.00201 0.00000 -0.00201 2.09613 A64 2.10330 -0.00088 -0.00294 0.00000 -0.00294 2.10036 A65 2.09050 -0.00003 0.00057 0.00000 0.00057 2.09108 A66 2.08938 0.00091 0.00237 0.00000 0.00237 2.09175 A67 2.08457 0.00062 0.00203 0.00000 0.00203 2.08661 A68 2.09787 -0.00063 -0.00222 0.00000 -0.00222 2.09565 A69 2.10074 0.00001 0.00019 0.00000 0.00019 2.10093 A70 2.10423 -0.00009 0.00035 0.00000 0.00035 2.10458 A71 2.08344 -0.00049 -0.00286 0.00000 -0.00286 2.08058 A72 2.09551 0.00057 0.00251 0.00000 0.00251 2.09803 A73 3.12484 0.00151 0.01033 0.00000 0.01033 3.13517 A74 3.14046 0.00005 0.00052 0.00000 0.00052 3.14097 D1 0.01012 -0.00064 -0.00973 0.00000 -0.00973 0.00039 D2 3.08976 -0.00046 -0.00798 0.00000 -0.00799 3.08177 D3 -0.01443 0.00069 0.00978 0.00000 0.00979 -0.00464 D4 3.13374 0.00018 -0.00063 0.00000 -0.00062 3.13311 D5 -2.88106 0.00052 0.00301 0.00000 0.00302 -2.87804 D6 -0.79102 0.00088 -0.00780 0.00000 -0.00781 -0.79883 D7 1.29126 -0.00021 -0.01329 0.00000 -0.01329 1.27798 D8 0.01111 -0.00062 -0.00488 0.00000 -0.00489 0.00621 D9 3.13822 -0.00005 -0.00152 0.00000 -0.00152 3.13670 D10 -0.01536 0.00036 0.00171 0.00000 0.00170 -0.01365 D11 3.13830 -0.00004 -0.00234 0.00000 -0.00234 3.13596 D12 -0.00774 -0.00030 -0.00432 0.00000 -0.00432 -0.01206 D13 -3.04458 -0.00018 0.01097 0.00000 0.01102 -3.03356 D14 -0.00225 0.00059 0.00580 0.00000 0.00581 0.00356 D15 -3.12963 0.00003 0.00250 0.00000 0.00250 -3.12713 D16 0.01546 -0.00008 0.00160 0.00000 0.00161 0.01708 D17 -3.13753 0.00030 0.00543 0.00000 0.00544 -3.13209 D18 3.04144 -0.00014 -0.01568 0.00000 -0.01567 3.02577 D19 -0.11156 0.00023 -0.01184 0.00000 -0.01184 -0.12340 D20 1.76522 0.00028 -0.01125 0.00000 -0.01124 1.75397 D21 -0.34443 0.00006 -0.01309 0.00000 -0.01308 -0.35751 D22 -2.43081 -0.00051 -0.01530 0.00000 -0.01528 -2.44609 D23 -1.25006 0.00058 0.00794 0.00000 0.00792 -1.24213 D24 2.92348 0.00035 0.00610 0.00000 0.00609 2.92957 D25 0.83710 -0.00021 0.00389 0.00000 0.00388 0.84099 D26 -0.00259 0.00039 0.00680 0.00000 0.00678 0.00419 D27 -3.08500 0.00008 0.00508 0.00000 0.00507 -3.07994 D28 -0.00861 0.00013 0.00074 0.00000 0.00073 -0.00789 D29 -3.13173 -0.00014 -0.00500 0.00000 -0.00501 -3.13675 D30 1.27030 -0.00158 -0.03511 0.00000 -0.03511 1.23519 D31 -0.84219 -0.00124 -0.02355 0.00000 -0.02354 -0.86573 D32 -2.89578 0.00089 -0.02270 0.00000 -0.02271 -2.91849 D33 -2.93774 -0.00106 -0.03028 0.00000 -0.03028 -2.96802 D34 1.23296 -0.00072 -0.01872 0.00000 -0.01871 1.21425 D35 -0.82063 0.00140 -0.01788 0.00000 -0.01789 -0.83852 D36 -0.83211 -0.00115 -0.03343 0.00000 -0.03343 -0.86554 D37 -2.94460 -0.00081 -0.02187 0.00000 -0.02187 -2.96646 D38 1.28500 0.00132 -0.02103 0.00000 -0.02104 1.26396 D39 -0.03045 0.00026 -0.00720 0.00000 -0.00721 -0.03766 D40 -3.09794 0.00006 0.00538 0.00000 0.00540 -3.09253 D41 2.00392 -0.00045 -0.01573 0.00000 -0.01576 1.98817 D42 -1.06356 -0.00065 -0.00315 0.00000 -0.00314 -1.06670 D43 -2.17050 -0.00135 -0.00736 0.00000 -0.00738 -2.17788 D44 1.04520 -0.00155 0.00521 0.00000 0.00524 1.05044 D45 0.08785 0.00031 0.00741 0.00000 0.00738 0.09523 D46 -3.04485 0.00035 0.00981 0.00000 0.00978 -3.03507 D47 -1.95599 -0.00014 -0.00287 0.00000 -0.00285 -1.95884 D48 1.19449 -0.00010 -0.00047 0.00000 -0.00044 1.19404 D49 2.23101 0.00018 -0.00025 0.00000 -0.00025 2.23076 D50 -0.90170 0.00022 0.00215 0.00000 0.00215 -0.89955 D51 -3.09640 0.00027 0.00833 0.00000 0.00830 -3.08809 D52 0.00567 -0.00023 -0.00833 0.00000 -0.00835 -0.00268 D53 -0.02530 0.00009 -0.00486 0.00000 -0.00477 -0.03008 D54 3.07677 -0.00040 -0.02152 0.00000 -0.02143 3.05534 D55 0.05478 -0.00070 -0.00240 0.00000 -0.00240 0.05238 D56 -3.13801 0.00013 -0.00408 0.00000 -0.00408 3.14110 D57 -3.01374 -0.00103 0.01029 0.00000 0.01030 -3.00344 D58 0.07666 -0.00020 0.00861 0.00000 0.00862 0.08528 D59 3.13731 -0.00017 -0.00563 0.00000 -0.00558 3.13173 D60 -0.05437 -0.00005 -0.00588 0.00000 -0.00583 -0.06019 D61 0.03388 0.00028 0.01051 0.00000 0.01054 0.04441 D62 3.12538 0.00041 0.01025 0.00000 0.01029 3.13568 D63 -3.10314 -0.00002 0.00943 0.00000 0.00948 -3.09366 D64 0.07830 0.00011 0.01802 0.00000 0.01804 0.09634 D65 0.08945 -0.00019 0.00961 0.00000 0.00966 0.09911 D66 -3.01230 -0.00006 0.01821 0.00000 0.01822 -2.99408 D67 -0.03959 0.00014 -0.00493 0.00000 -0.00492 -0.04451 D68 3.06009 0.00000 -0.01391 0.00000 -0.01388 3.04621 D69 3.04626 0.00071 -0.00590 0.00000 -0.00589 3.04037 D70 -0.04319 0.00007 -0.00388 0.00000 -0.00390 -0.04709 D71 0.10107 -0.00010 -0.00292 0.00000 -0.00291 0.09816 D72 -3.10748 0.00010 -0.00097 0.00000 -0.00097 -3.10846 D73 -3.04929 -0.00015 -0.00525 0.00000 -0.00525 -3.05455 D74 0.02534 0.00005 -0.00331 0.00000 -0.00331 0.02202 D75 0.01655 -0.00063 -0.00833 0.00000 -0.00833 0.00822 D76 3.13865 -0.00036 -0.00231 0.00000 -0.00233 3.13633 D77 -3.13225 -0.00007 0.00307 0.00000 0.00309 -3.12916 D78 -0.01015 0.00021 0.00910 0.00000 0.00909 -0.00106 D79 -3.07097 0.00014 0.00949 0.00000 0.00949 -3.06148 D80 0.07248 0.00011 0.00825 0.00000 0.00825 0.08074 D81 0.09132 -0.00017 0.00304 0.00000 0.00304 0.09436 D82 -3.04841 -0.00020 0.00181 0.00000 0.00180 -3.04661 D83 -3.13828 0.00000 -0.00039 0.00000 -0.00039 -3.13867 D84 0.00818 0.00002 0.00090 0.00000 0.00090 0.00908 D85 0.00144 0.00003 0.00085 0.00000 0.00085 0.00230 D86 -3.13529 0.00005 0.00214 0.00000 0.00215 -3.13314 D87 3.13849 0.00000 0.00056 0.00000 0.00056 3.13905 D88 -0.00061 -0.00001 -0.00033 0.00000 -0.00033 -0.00094 D89 -0.00128 -0.00003 -0.00065 0.00000 -0.00065 -0.00193 D90 -3.14037 -0.00004 -0.00154 0.00000 -0.00154 3.14127 D91 -0.00060 -0.00001 -0.00042 0.00000 -0.00042 -0.00102 D92 -3.14104 0.00000 0.00033 0.00000 0.00033 -3.14071 D93 3.13624 -0.00003 -0.00170 0.00000 -0.00170 3.13454 D94 -0.00421 -0.00002 -0.00094 0.00000 -0.00094 -0.00515 D95 -0.00042 -0.00001 -0.00022 0.00000 -0.00022 -0.00064 D96 3.14123 -0.00000 0.00024 0.00000 0.00024 3.14147 D97 3.14002 -0.00003 -0.00097 0.00000 -0.00097 3.13905 D98 -0.00151 -0.00002 -0.00051 0.00000 -0.00052 -0.00203 D99 0.00058 0.00002 0.00041 0.00000 0.00041 0.00100 D100 3.14106 0.00002 0.00050 0.00000 0.00050 3.14156 D101 -3.14106 0.00001 -0.00004 0.00000 -0.00004 -3.14110 D102 -0.00059 0.00000 0.00005 0.00000 0.00005 -0.00055 D103 0.00027 0.00000 0.00003 0.00000 0.00003 0.00030 D104 3.13935 0.00002 0.00092 0.00000 0.00092 3.14027 D105 -3.14020 0.00000 -0.00006 0.00000 -0.00006 -3.14026 D106 -0.00112 0.00002 0.00083 0.00000 0.00083 -0.00029 Item Value Threshold Converged? Maximum Force 0.006653 0.000002 NO RMS Force 0.001254 0.000001 NO Maximum Displacement 0.094074 0.000006 NO RMS Displacement 0.023305 0.000004 NO Predicted change in Energy=-5.403585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233997 5.338554 7.764868 2 9 0 -0.245678 7.347769 1.484298 3 9 0 3.079437 10.096152 4.778623 4 8 0 2.770124 5.887094 5.095860 5 1 0 1.825883 5.696684 5.056809 6 7 0 4.845901 6.270256 1.496233 7 7 0 4.829697 8.255814 2.575204 8 7 0 4.711648 7.234028 3.451582 9 7 0 1.914832 7.714522 8.765343 10 7 0 -0.156769 9.174125 15.913927 11 6 0 4.909027 7.624481 1.422198 12 6 0 4.710695 6.064026 2.791049 13 6 0 4.461908 7.486891 4.846783 14 6 0 2.967336 7.277468 5.180097 15 6 0 2.077794 8.053992 4.154829 16 6 0 1.261740 7.342421 3.277525 17 6 0 0.532475 8.045336 2.336794 18 6 0 0.537416 9.438372 2.289724 19 6 0 1.382450 10.137250 3.130448 20 6 0 2.147386 9.437239 4.017759 21 6 0 2.618072 7.809333 6.503415 22 6 0 2.244985 7.098002 7.624168 23 6 0 1.779529 5.501695 9.372894 24 6 0 1.658698 6.845812 9.747606 25 6 0 1.271805 7.326522 11.079405 26 6 0 1.090900 6.444049 12.147881 27 6 0 0.723055 6.916750 13.393568 28 6 0 0.532499 8.288344 13.583254 29 6 0 0.712832 9.180067 12.521370 30 6 0 1.080029 8.696712 11.280744 31 6 0 0.152387 8.781062 14.868127 32 1 0 5.026292 8.159079 0.494546 33 1 0 4.617696 5.117120 3.292585 34 1 0 1.219164 6.264366 3.274342 35 1 0 -0.162677 9.927779 1.619697 36 1 0 2.642759 8.882787 6.625175 37 1 0 1.614738 4.627765 9.980661 38 1 0 1.240654 5.382492 12.019267 39 1 0 0.585055 6.232070 14.216676 40 1 0 0.564432 10.238760 12.672775 41 1 0 1.220901 9.375489 10.453358 42 1 0 4.759333 8.507268 5.053104 43 1 0 5.044565 6.800208 5.456431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044947 0.000000 3 F 5.680420 5.427944 0.000000 4 O 2.777037 4.926663 4.232315 0.000000 5 H 2.761956 4.447502 4.583024 0.964040 0.000000 6 N 6.854625 5.204359 5.341532 4.172885 4.703955 7 N 6.494666 5.270110 3.362337 4.025715 4.661589 8 N 5.323158 5.334624 3.552028 2.878784 3.642502 9 N 2.597699 7.603678 4.787736 4.187616 4.222891 10 N 9.318505 14.545021 11.632633 11.679120 11.571539 11 C 7.253324 5.162501 4.552159 4.592299 5.141262 12 C 5.603501 5.284054 4.782206 3.018157 3.686564 13 C 4.253723 5.786797 2.953662 2.341692 3.193365 14 C 3.313339 4.897686 2.849338 1.406815 1.953713 15 C 4.519998 3.609572 2.358565 2.461769 2.536518 16 C 5.009692 2.342648 3.624962 2.774805 2.488485 17 C 6.299669 1.348655 4.081102 4.156625 3.819365 18 C 7.047276 2.373303 3.617895 5.046877 4.828782 19 C 6.725360 3.625164 2.365995 4.883883 4.860671 20 C 5.554057 4.063381 1.371787 3.762132 3.895477 21 C 2.800630 5.797037 2.901259 2.387328 2.680209 22 C 1.765099 6.630519 4.216912 2.852090 2.954772 23 C 1.678960 8.351012 6.626170 4.407135 4.320737 24 C 2.556178 8.494755 6.105244 4.877823 4.832393 25 C 3.982962 9.714385 7.116056 6.334014 6.263788 26 C 4.662573 10.784950 8.461566 7.270556 7.168128 27 C 6.037874 11.956376 9.480423 8.608290 8.497432 28 C 6.741659 12.160385 9.342194 9.099935 9.004988 29 C 6.300435 11.229114 8.148016 8.379399 8.312191 30 C 4.997024 9.977349 6.945045 7.000226 6.949377 31 C 8.163348 13.466241 10.587501 10.522585 10.419978 32 H 8.283106 5.425081 5.088792 5.605738 6.092639 33 H 5.072708 5.647840 5.418977 2.694101 3.352999 34 H 4.695938 2.554169 4.517307 2.421929 1.966611 35 H 8.035431 2.584893 4.529731 6.083763 5.802609 36 H 3.745340 6.093272 2.252265 3.365888 3.643942 37 H 2.407995 9.113054 7.688290 5.175144 5.042965 38 H 4.369047 10.819291 8.833269 7.108268 6.994072 39 H 6.718869 12.808135 10.499044 9.385245 9.259020 40 H 7.133513 11.584304 8.286327 9.011754 8.956821 41 H 4.954915 9.311634 6.014660 6.578129 6.559142 42 H 4.875627 6.255473 2.328507 3.289999 4.062576 43 H 3.919772 6.638097 3.896717 2.477271 3.425986 6 7 8 9 10 6 N 0.000000 7 N 2.259841 0.000000 8 N 2.184094 1.351304 0.000000 9 N 7.969757 6.863474 6.024045 0.000000 10 N 15.534769 14.269887 13.519449 7.584472 0.000000 11 C 1.357716 1.316927 2.076009 7.930643 15.429644 12 C 1.318089 2.205603 1.343581 6.799499 14.337882 13 C 3.585224 2.426228 1.439756 4.679159 12.110352 14 C 4.256094 3.348286 2.456069 3.762017 11.338979 15 C 4.232288 3.179453 2.846767 4.625866 12.021828 16 C 4.143518 3.749381 3.455995 5.539056 12.847021 17 C 4.739524 4.308974 4.400733 6.583813 13.641399 18 C 5.406444 4.461348 4.861405 6.841241 13.644435 19 C 5.442408 3.966310 4.428926 6.156711 12.911782 20 C 4.865168 3.266730 3.427847 5.055828 12.120114 21 C 5.692437 4.530063 3.745360 2.370624 9.905561 22 C 6.708317 5.789068 4.849062 1.338424 8.876869 23 C 8.487350 7.943381 6.830830 2.298701 7.747328 24 C 8.864236 7.967854 7.007934 1.336076 6.836700 25 C 10.282366 9.265184 8.368080 2.432881 5.369083 26 C 11.295478 10.435384 9.453015 3.706012 4.815921 27 C 12.608029 11.648804 10.716932 4.845332 3.496003 28 C 12.991311 11.817112 11.010343 5.045035 2.586839 29 C 12.128598 10.804122 10.101418 4.207180 3.502240 30 C 10.761326 9.488985 8.753507 2.826452 4.819126 31 C 14.392385 13.163171 12.390225 6.441094 1.159212 32 H 2.145594 2.092162 3.114286 8.847875 16.298826 33 H 2.146783 3.226605 2.124948 6.633480 14.090886 34 H 4.039173 4.182178 3.628925 5.721713 13.042967 35 H 6.203110 5.350913 5.862690 7.763685 14.314085 36 H 6.163213 4.645220 4.131634 2.544611 9.705830 37 H 9.226251 8.850961 7.681949 3.330933 7.681879 38 H 11.158861 10.503692 9.427684 4.059667 5.612276 39 H 13.415138 12.555334 11.572378 5.803705 3.476586 40 H 12.609325 11.139367 10.547901 4.843901 3.486925 41 H 10.149540 8.737414 8.111476 2.467741 5.635276 42 H 4.202742 2.491620 2.046530 4.743454 11.940278 43 H 4.000435 3.235186 2.078089 4.645439 11.918413 11 12 13 14 15 11 C 0.000000 12 C 2.085212 0.000000 13 C 3.456390 2.512465 0.000000 14 C 4.244101 3.196764 1.545543 0.000000 15 C 3.958236 3.570998 2.546449 1.563792 0.000000 16 C 4.101768 3.710289 3.567144 2.555984 1.393534 17 C 4.490859 4.646446 4.695993 3.821327 2.386071 18 C 4.811839 5.390158 5.074295 4.350663 2.787094 19 C 4.654985 5.271012 4.410587 3.858922 2.423392 20 C 4.201154 4.410662 3.138177 2.586108 1.391763 21 C 5.576864 4.605087 2.499626 1.468344 2.422315 22 C 6.770431 5.523394 3.574892 2.554894 3.602525 23 C 8.804178 7.226939 5.623330 4.705720 5.816475 24 C 8.971254 7.636725 5.682168 4.770849 5.737115 25 C 10.323751 9.061828 7.003432 6.138328 7.009179 26 C 11.446038 10.039803 8.109084 7.263994 8.213084 27 C 12.701849 11.359659 9.346209 8.522208 9.406537 28 C 12.941638 11.784592 9.612934 8.807005 9.557094 29 C 11.967436 10.971407 8.707566 7.911824 8.551618 30 C 10.630233 9.601443 7.368625 6.541718 7.224077 31 C 14.309309 13.191523 10.985180 10.200130 10.909197 32 H 1.077072 3.124543 4.439857 5.193354 4.701314 33 H 3.141668 1.075555 2.838241 3.309606 3.977409 34 H 4.346888 3.530509 3.805591 2.777478 2.171466 35 H 5.573722 6.328540 6.144820 5.431167 3.867517 36 H 5.812941 5.188670 2.901811 2.184181 2.666214 37 H 9.647795 7.958538 6.529754 5.647642 6.774494 38 H 11.435968 9.882596 8.139380 7.303877 8.347880 39 H 13.576974 12.148831 10.217605 9.403610 10.333849 40 H 12.340399 11.500800 9.165656 8.407343 8.922941 41 H 9.911113 9.047399 6.745711 5.937929 6.492464 42 H 3.739679 3.329968 1.082681 2.177105 2.864089 43 H 4.119810 2.785264 1.087517 2.149191 3.473884 16 17 18 19 20 16 C 0.000000 17 C 1.382350 0.000000 18 C 2.427634 1.393840 0.000000 19 C 2.801298 2.393418 1.381785 0.000000 20 C 2.391772 2.714954 2.361802 1.364721 0.000000 21 C 3.530440 4.665419 4.973740 4.280521 3.008339 22 C 4.463162 5.637948 6.070372 5.493133 4.299737 23 C 6.388263 7.584982 8.198266 7.785510 6.655922 24 C 6.501241 7.591269 7.974876 7.395718 6.307571 25 C 7.801903 8.803213 9.069605 8.431984 7.422171 26 C 8.917369 9.956575 10.317731 9.748786 8.727785 27 C 10.139315 11.115858 11.388081 10.776737 9.812613 28 C 10.374710 11.249085 11.351934 10.649038 9.768649 29 C 9.440705 10.249182 10.236409 9.463297 8.627600 30 C 8.119029 8.984339 9.037861 8.282145 7.378251 31 C 11.732110 12.558665 12.601449 11.879621 11.051745 32 H 4.752236 4.858107 5.000926 4.913118 4.725973 33 H 4.026739 5.116347 6.027241 5.974514 5.029089 34 H 1.078901 2.126591 3.392428 3.878995 3.388420 35 H 3.385474 2.130976 1.085627 2.171098 3.365668 36 H 3.935314 4.852302 4.851523 3.921119 2.711352 37 H 7.240580 8.442736 9.135265 8.793964 7.679255 38 H 8.958785 10.066903 10.564503 10.081614 9.015945 39 H 11.016161 12.017583 12.350499 11.780947 10.804253 40 H 9.856253 10.566202 10.413889 9.577862 8.835014 41 H 7.458392 8.253596 8.192437 7.364196 6.502239 42 H 4.091784 5.045596 5.131063 4.213880 2.959569 43 H 4.399021 5.625072 6.107564 5.473311 4.173411 21 22 23 24 25 21 C 0.000000 22 C 1.378867 0.000000 23 C 3.776541 2.413066 0.000000 24 C 3.517606 2.217278 1.400592 0.000000 25 C 4.794292 3.596938 2.549501 1.467807 0.000000 26 C 6.004686 4.714185 3.010447 2.499025 1.397542 27 C 7.201529 5.969514 4.391394 3.764771 2.413377 28 C 7.396160 6.313495 5.200733 4.249872 2.782253 29 C 6.459461 5.537605 4.957939 3.746622 2.413989 30 C 5.096655 4.157348 3.786465 2.472084 1.398118 31 C 8.774524 7.725710 6.602985 5.677490 4.209892 32 H 6.482927 7.726128 9.819787 9.934006 11.261819 33 H 4.642837 5.321303 6.721105 7.308306 8.758482 34 H 3.843277 4.546235 6.171549 6.514171 7.877180 35 H 6.005920 7.061030 9.136435 8.881375 9.915158 36 H 1.080619 2.083667 4.441498 3.855803 4.913415 37 H 4.818744 3.471648 1.077168 2.230690 2.933961 38 H 6.181543 4.823749 2.703310 2.734321 2.159528 39 H 8.131133 6.853201 5.042066 4.637022 3.392921 40 H 6.941221 6.178757 5.899614 4.611520 3.394161 41 H 4.472916 3.773593 4.060264 2.662520 2.143080 42 H 2.678715 3.862428 6.047585 5.866236 7.062105 43 H 2.828847 3.553226 5.261680 5.466293 6.791802 26 27 28 29 30 26 C 0.000000 27 C 1.382207 0.000000 28 C 2.402818 1.397698 0.000000 29 C 2.787153 2.425579 1.398316 0.000000 30 C 2.413821 2.785627 2.401688 1.381166 0.000000 31 C 3.707044 2.444512 1.427640 2.445521 3.706339 32 H 12.418890 13.654523 13.839261 12.817677 11.498004 33 H 9.623684 10.974369 11.517090 10.813231 9.441358 34 H 8.876285 10.152363 10.528137 9.709028 8.368880 35 H 11.160218 12.185026 12.095358 10.962302 9.818130 36 H 6.233457 7.304910 7.295301 6.211128 4.914374 37 H 2.875784 4.205055 5.248785 5.290754 4.304933 38 H 1.079755 2.123808 3.375131 3.866817 3.399304 39 H 2.140263 1.079508 2.152266 3.403098 3.865120 40 H 3.866848 3.403006 2.152699 1.079711 2.140444 41 H 3.388458 3.864982 3.384085 2.138457 1.079422 42 H 8.249250 9.401311 9.522474 8.520671 7.235791 43 H 7.780348 9.038096 9.413742 8.622123 7.296362 31 32 33 34 35 31 C 0.000000 32 H 15.190182 0.000000 33 H 12.936639 4.153250 0.000000 34 H 11.911659 5.080494 3.586994 0.000000 35 H 13.301696 5.596398 6.985196 4.250639 0.000000 36 H 8.611536 6.617370 5.402479 4.484510 5.832434 37 H 6.578424 10.681538 7.347625 6.914453 10.057587 38 H 4.566246 12.444263 9.361080 8.789305 11.435909 39 H 2.666261 14.551109 11.697908 10.960740 13.149191 40 H 2.667253 13.135544 11.430140 10.225215 11.081332 41 H 4.580966 10.730265 8.997143 7.824152 8.958397 42 H 10.845902 4.579623 3.822641 4.552735 6.167034 43 H 10.790607 5.144625 2.774388 4.436477 7.184539 36 37 38 39 40 36 H 0.000000 37 H 5.515553 0.000000 38 H 6.581352 2.205780 0.000000 39 H 8.300080 4.645197 2.445444 0.000000 40 H 6.536938 6.311408 4.946482 4.293905 0.000000 41 H 4.113322 4.787424 4.289112 4.944486 2.470222 42 H 2.663139 7.015685 8.406709 10.323380 8.868745 43 H 3.387000 6.078806 7.716896 9.846416 9.163560 41 42 43 41 H 0.000000 42 H 6.514373 0.000000 43 H 6.798658 1.777100 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3350009 0.0584388 0.0557542 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8758494712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8406307930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.027897 -0.014887 0.009763 Rot= 0.999999 0.000275 -0.000227 -0.001201 Ang= 0.14 deg. B after Tr= -0.027227 0.014868 -0.009795 Rot= 0.999999 -0.000282 0.000215 0.001169 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3136 3057. Error on total polarization charges = 0.00998 SCF Done: E(RPW6B95D3) = -1756.80571888 A.U. after 8 cycles NFock= 8 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 -0.000511582 -0.000285611 0.000227293 2 9 -0.000022771 0.000437573 0.000207850 3 9 0.000626879 -0.000591713 0.001919249 4 8 0.001131787 -0.000393593 -0.000310467 5 1 -0.000883023 0.000174811 -0.000306165 6 7 -0.000371517 0.000720226 0.000620096 7 7 -0.000367205 -0.000714443 -0.000160273 8 7 -0.000163305 0.000032452 0.001297405 9 7 -0.000485807 -0.000850755 0.001418166 10 7 0.000151061 0.000075646 -0.000559154 11 6 0.000576692 -0.000024384 -0.000961464 12 6 0.000369618 0.000092587 -0.000314597 13 6 0.000158608 0.000195321 -0.000537747 14 6 -0.000266955 0.000919628 -0.002107286 15 6 0.001449563 -0.000476066 0.001727862 16 6 -0.000430208 -0.000089122 0.000106017 17 6 -0.000107032 0.000639745 -0.000209057 18 6 -0.000151192 -0.001692548 -0.000100449 19 6 -0.000022470 0.001195144 -0.000068300 20 6 -0.000970307 -0.001671772 -0.000797235 21 6 -0.000120586 0.000822620 0.000781943 22 6 0.000726495 0.000673548 -0.001205456 23 6 0.000464633 -0.000712655 0.000089329 24 6 -0.000285460 0.001474881 -0.000468895 25 6 0.000044698 -0.000419958 -0.000046536 26 6 -0.000074194 0.000636066 -0.000094218 27 6 0.000054075 0.000390124 -0.000376896 28 6 -0.000041187 0.000344656 0.000049827 29 6 0.000088912 -0.000713587 -0.000039774 30 6 0.000065082 -0.000119962 -0.000031889 31 6 -0.000239947 -0.000286360 0.000966329 32 1 0.000007437 0.000086219 -0.000209229 33 1 -0.000207267 -0.000314662 0.000108665 34 1 -0.000093965 -0.000087317 -0.000511676 35 1 -0.000012353 0.000049448 -0.000179365 36 1 0.000030738 0.000590567 -0.000395255 37 1 -0.000042336 0.000024801 0.000324080 38 1 0.000081682 -0.000289486 -0.000112912 39 1 -0.000056684 0.000002116 0.000260810 40 1 -0.000055011 0.000144650 0.000171307 41 1 0.000085745 -0.000033480 -0.000263569 42 1 -0.000070086 0.000361144 -0.000121688 43 1 -0.000061254 -0.000316497 0.000213323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107286 RMS 0.000606420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224062 RMS 0.000571483 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00916 0.01182 0.01204 0.01213 Eigenvalues --- 0.01442 0.01529 0.01621 0.01643 0.01709 Eigenvalues --- 0.01716 0.01826 0.01842 0.01873 0.01992 Eigenvalues --- 0.02093 0.02122 0.02125 0.02142 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02251 Eigenvalues --- 0.02256 0.02259 0.02271 0.02278 0.02287 Eigenvalues --- 0.02334 0.02358 0.02499 0.02512 0.02549 Eigenvalues --- 0.02593 0.03252 0.04576 0.05509 0.06799 Eigenvalues --- 0.07030 0.07643 0.09240 0.11272 0.12641 Eigenvalues --- 0.15983 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16013 0.16125 Eigenvalues --- 0.16132 0.17155 0.19267 0.22003 0.22036 Eigenvalues --- 0.22193 0.22979 0.23466 0.23547 0.23685 Eigenvalues --- 0.23832 0.24057 0.24580 0.24867 0.24955 Eigenvalues --- 0.24972 0.24997 0.24998 0.24999 0.25151 Eigenvalues --- 0.26360 0.27270 0.28174 0.28707 0.34671 Eigenvalues --- 0.34852 0.35436 0.35445 0.35497 0.35783 Eigenvalues --- 0.35872 0.35888 0.35942 0.35953 0.36024 Eigenvalues --- 0.36242 0.36297 0.36343 0.36572 0.39208 Eigenvalues --- 0.40124 0.41255 0.42142 0.42879 0.42952 Eigenvalues --- 0.44015 0.44538 0.45346 0.46085 0.46156 Eigenvalues --- 0.46956 0.47271 0.47284 0.47459 0.48444 Eigenvalues --- 0.48877 0.49344 0.52198 0.52304 0.52669 Eigenvalues --- 0.53922 0.54208 0.54515 0.56218 0.57393 Eigenvalues --- 0.59944 0.63670 1.28777 RFO step: Lambda=-3.43386511D-04 EMin= 2.53068686D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.03386941 RMS(Int)= 0.00032172 Iteration 2 RMS(Cart)= 0.00069369 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33555 0.00059 0.00000 -0.00013 -0.00013 3.33543 R2 3.17277 0.00031 0.00000 -0.00320 -0.00320 3.16957 R3 2.54859 -0.00035 -0.00000 0.00183 0.00182 2.55041 R4 2.59230 0.00121 -0.00000 0.00756 0.00756 2.59986 R5 1.82177 0.00084 0.00000 0.00132 0.00132 1.82309 R6 2.65850 0.00022 0.00000 -0.00229 -0.00229 2.65621 R7 2.56571 -0.00041 0.00000 -0.00097 -0.00097 2.56474 R8 2.49083 0.00004 -0.00000 -0.00012 -0.00012 2.49070 R9 2.55359 0.00030 0.00000 -0.00083 -0.00083 2.55276 R10 2.48863 0.00024 -0.00000 0.00061 0.00061 2.48924 R11 2.53900 0.00007 0.00000 0.00007 0.00007 2.53907 R12 2.72074 -0.00038 -0.00000 -0.00051 -0.00051 2.72024 R13 2.52925 0.00083 -0.00000 0.00357 0.00357 2.53282 R14 2.52482 -0.00091 0.00000 -0.00367 -0.00367 2.52115 R15 2.19059 -0.00052 -0.00000 -0.00039 -0.00039 2.19020 R16 2.03537 0.00022 0.00000 0.00034 0.00034 2.03571 R17 2.03250 0.00035 0.00000 0.00074 0.00074 2.03325 R18 2.92065 -0.00008 -0.00000 0.00070 0.00070 2.92135 R19 2.04597 0.00030 0.00000 0.00078 0.00078 2.04675 R20 2.05511 0.00029 0.00000 0.00087 0.00087 2.05598 R21 2.95514 -0.00267 0.00000 -0.00999 -0.00999 2.94515 R22 2.77477 0.00119 -0.00000 0.00491 0.00491 2.77968 R23 2.63340 0.00061 -0.00000 0.00165 0.00164 2.63504 R24 2.63005 -0.00202 -0.00000 -0.00305 -0.00305 2.62701 R25 2.61226 0.00025 0.00000 0.00014 0.00013 2.61239 R26 2.03883 0.00009 0.00000 0.00030 0.00030 2.03913 R27 2.63398 -0.00080 0.00000 -0.00429 -0.00429 2.62969 R28 2.61120 0.00067 -0.00000 0.00566 0.00566 2.61686 R29 2.05154 0.00014 -0.00000 0.00082 0.00082 2.05236 R30 2.57895 0.00047 -0.00000 0.00371 0.00372 2.58267 R31 2.60568 0.00023 0.00000 -0.00118 -0.00118 2.60451 R32 2.04207 0.00054 0.00000 0.00027 0.00027 2.04234 R33 2.64674 0.00043 -0.00000 0.00432 0.00431 2.65105 R34 2.03555 0.00017 -0.00000 0.00062 0.00062 2.03617 R35 2.77375 -0.00018 0.00000 -0.00069 -0.00069 2.77307 R36 2.64097 -0.00029 -0.00000 -0.00071 -0.00071 2.64027 R37 2.64206 -0.00025 0.00000 -0.00101 -0.00101 2.64105 R38 2.61199 0.00017 -0.00000 0.00092 0.00092 2.61291 R39 2.04044 0.00031 0.00000 0.00068 0.00068 2.04112 R40 2.64127 -0.00029 0.00000 -0.00110 -0.00110 2.64016 R41 2.03997 0.00020 0.00000 0.00046 0.00046 2.04043 R42 2.64243 -0.00015 -0.00000 -0.00036 -0.00036 2.64208 R43 2.69785 0.00032 -0.00000 0.00112 0.00112 2.69897 R44 2.61002 0.00027 -0.00000 0.00091 0.00091 2.61093 R45 2.04036 0.00017 0.00000 0.00031 0.00031 2.04066 R46 2.03981 0.00019 0.00000 0.00060 0.00060 2.04041 A1 1.55197 0.00030 -0.00000 0.00288 0.00286 1.55483 A2 1.91233 -0.00060 -0.00000 -0.00329 -0.00329 1.90904 A3 1.78687 0.00064 0.00000 -0.00036 -0.00036 1.78651 A4 1.78297 0.00067 0.00000 -0.00034 -0.00034 1.78263 A5 1.91738 -0.00054 -0.00000 -0.00000 -0.00001 1.91737 A6 2.10694 0.00048 -0.00000 0.00085 0.00085 2.10779 A7 2.25135 0.00006 0.00000 -0.00040 -0.00040 2.25095 A8 1.95479 0.00068 -0.00000 0.00348 0.00347 1.95826 A9 2.01266 -0.00075 -0.00000 0.00046 0.00045 2.01310 A10 2.14969 0.00035 0.00000 -0.00021 -0.00022 2.14947 A11 2.12079 0.00041 0.00000 -0.00017 -0.00018 2.12061 A12 1.92476 -0.00002 -0.00000 0.00025 0.00025 1.92501 A13 2.22017 -0.00003 0.00000 -0.00107 -0.00107 2.21910 A14 2.13823 0.00005 -0.00000 0.00085 0.00084 2.13907 A15 1.93150 0.00003 0.00000 -0.00022 -0.00022 1.93127 A16 1.87815 0.00007 0.00000 0.00003 0.00003 1.87819 A17 1.91709 -0.00004 0.00000 -0.00110 -0.00110 1.91598 A18 1.93078 0.00003 -0.00000 0.00010 0.00010 1.93088 A19 1.88772 -0.00024 -0.00000 -0.00116 -0.00116 1.88656 A20 1.91886 0.00015 -0.00000 0.00237 0.00237 1.92123 A21 1.83026 -0.00058 -0.00000 0.00070 0.00070 1.83096 A22 1.95170 0.00016 -0.00000 -0.00038 -0.00038 1.95132 A23 1.95909 0.00125 0.00000 0.00406 0.00406 1.96315 A24 1.91920 0.00077 -0.00000 0.00037 0.00036 1.91956 A25 1.95551 -0.00021 0.00000 -0.00402 -0.00401 1.95150 A26 1.85012 -0.00133 -0.00000 -0.00081 -0.00081 1.84931 A27 2.08553 0.00291 0.00000 0.00448 0.00448 2.09001 A28 2.12899 -0.00322 -0.00000 -0.00174 -0.00174 2.12725 A29 2.06551 0.00033 0.00000 -0.00236 -0.00237 2.06314 A30 2.06885 -0.00066 0.00000 -0.00334 -0.00336 2.06549 A31 2.13553 0.00078 -0.00000 0.00385 0.00386 2.13939 A32 2.07747 -0.00014 -0.00000 -0.00052 -0.00050 2.07696 A33 2.06185 0.00026 0.00000 0.00006 0.00007 2.06191 A34 2.09166 -0.00049 0.00000 -0.00261 -0.00261 2.08906 A35 2.12858 0.00023 -0.00000 0.00242 0.00239 2.13098 A36 2.07957 0.00036 -0.00001 0.00765 0.00764 2.08722 A37 2.05907 -0.00020 0.00000 -0.00445 -0.00445 2.05462 A38 2.14347 -0.00017 0.00000 -0.00319 -0.00318 2.14028 A39 2.07024 -0.00102 0.00001 -0.01567 -0.01565 2.05459 A40 2.04513 -0.00229 0.00000 -0.00907 -0.00907 2.03606 A41 2.08872 0.00153 0.00001 -0.00302 -0.00302 2.08570 A42 2.14814 0.00078 -0.00001 0.01218 0.01217 2.16031 A43 2.22689 0.00150 0.00000 0.00309 0.00309 2.22998 A44 2.04422 -0.00120 0.00000 -0.00366 -0.00366 2.04056 A45 2.01203 -0.00029 -0.00000 0.00055 0.00055 2.01258 A46 1.97105 -0.00082 0.00000 -0.00416 -0.00417 1.96689 A47 2.19039 0.00104 0.00000 0.00402 0.00402 2.19441 A48 2.12015 -0.00021 -0.00000 0.00041 0.00040 2.12055 A49 1.95286 -0.00022 -0.00000 -0.00080 -0.00081 1.95205 A50 2.09782 0.00039 0.00000 0.00242 0.00242 2.10024 A51 2.23249 -0.00017 0.00000 -0.00164 -0.00164 2.23086 A52 1.99407 0.00007 0.00000 -0.00135 -0.00136 1.99271 A53 2.09978 0.00001 -0.00000 0.00181 0.00181 2.10159 A54 2.18926 -0.00008 0.00000 -0.00042 -0.00042 2.18884 A55 2.11884 0.00034 0.00000 0.00171 0.00171 2.12055 A56 2.08034 -0.00018 0.00000 -0.00139 -0.00139 2.07895 A57 2.08401 -0.00016 -0.00000 -0.00032 -0.00032 2.08369 A58 2.10311 0.00013 0.00000 0.00025 0.00025 2.10336 A59 2.10806 -0.00015 -0.00000 -0.00035 -0.00035 2.10771 A60 2.07200 0.00002 0.00000 0.00010 0.00010 2.07211 A61 2.08770 0.00018 0.00000 0.00057 0.00057 2.08828 A62 2.09935 0.00008 0.00000 0.00077 0.00077 2.10012 A63 2.09613 -0.00027 -0.00000 -0.00134 -0.00134 2.09478 A64 2.10036 -0.00038 -0.00000 -0.00123 -0.00123 2.09913 A65 2.09108 0.00002 0.00000 0.00011 0.00011 2.09118 A66 2.09175 0.00036 0.00000 0.00113 0.00113 2.09287 A67 2.08661 0.00027 0.00000 0.00104 0.00104 2.08765 A68 2.09565 -0.00029 -0.00000 -0.00141 -0.00142 2.09423 A69 2.10093 0.00002 0.00000 0.00037 0.00037 2.10130 A70 2.10458 -0.00005 0.00000 -0.00031 -0.00031 2.10427 A71 2.08058 -0.00018 -0.00000 -0.00073 -0.00073 2.07985 A72 2.09803 0.00023 0.00000 0.00104 0.00104 2.09907 A73 3.13517 0.00059 0.00000 0.03449 0.03449 3.16967 A74 3.14097 0.00002 0.00000 0.00108 0.00108 3.14205 D1 0.00039 -0.00022 -0.00000 -0.00858 -0.00858 -0.00819 D2 3.08177 -0.00012 -0.00000 -0.00352 -0.00353 3.07825 D3 -0.00464 0.00024 0.00000 0.00917 0.00918 0.00454 D4 3.13311 0.00008 -0.00000 0.00445 0.00445 3.13757 D5 -2.87804 -0.00003 0.00000 0.01475 0.01475 -2.86329 D6 -0.79883 0.00063 -0.00000 0.01542 0.01541 -0.78341 D7 1.27798 -0.00011 -0.00000 0.01690 0.01690 1.29487 D8 0.00621 -0.00023 -0.00000 -0.00743 -0.00743 -0.00122 D9 3.13670 0.00001 -0.00000 0.00156 0.00156 3.13826 D10 -0.01365 0.00013 0.00000 0.00428 0.00428 -0.00937 D11 3.13596 -0.00002 -0.00000 -0.00092 -0.00092 3.13505 D12 -0.01206 -0.00012 -0.00000 -0.00407 -0.00407 -0.01613 D13 -3.03356 -0.00012 0.00000 -0.00754 -0.00754 -3.04110 D14 0.00356 0.00022 0.00000 0.00723 0.00724 0.01080 D15 -3.12713 -0.00001 0.00000 -0.00159 -0.00159 -3.12872 D16 0.01708 -0.00002 0.00000 -0.00022 -0.00022 0.01686 D17 -3.13209 0.00013 0.00000 0.00468 0.00469 -3.12740 D18 3.02577 0.00001 -0.00000 0.00374 0.00373 3.02950 D19 -0.12340 0.00016 -0.00000 0.00864 0.00864 -0.11476 D20 1.75397 0.00017 -0.00000 0.00618 0.00618 1.76015 D21 -0.35751 0.00006 -0.00000 0.00616 0.00616 -0.35135 D22 -2.44609 -0.00014 -0.00000 0.00391 0.00391 -2.44219 D23 -1.24213 0.00020 0.00000 0.00192 0.00192 -1.24021 D24 2.92957 0.00009 0.00000 0.00190 0.00190 2.93148 D25 0.84099 -0.00010 0.00000 -0.00035 -0.00035 0.84063 D26 0.00419 0.00014 0.00000 0.00548 0.00547 0.00965 D27 -3.07994 -0.00000 0.00000 0.00050 0.00051 -3.07943 D28 -0.00789 0.00004 0.00000 0.00165 0.00164 -0.00624 D29 -3.13675 -0.00003 -0.00000 -0.00116 -0.00116 -3.13791 D30 1.23519 -0.00048 -0.00001 -0.04281 -0.04282 1.19237 D31 -0.86573 -0.00074 -0.00001 -0.04295 -0.04296 -0.90869 D32 -2.91849 0.00055 -0.00001 -0.03969 -0.03970 -2.95819 D33 -2.96802 -0.00035 -0.00001 -0.04284 -0.04285 -3.01086 D34 1.21425 -0.00061 -0.00001 -0.04298 -0.04299 1.17126 D35 -0.83852 0.00068 -0.00001 -0.03972 -0.03973 -0.87824 D36 -0.86554 -0.00031 -0.00001 -0.04059 -0.04060 -0.90614 D37 -2.96646 -0.00056 -0.00001 -0.04074 -0.04074 -3.00721 D38 1.26396 0.00073 -0.00001 -0.03748 -0.03748 1.22648 D39 -0.03766 -0.00015 -0.00000 -0.00926 -0.00926 -0.04693 D40 -3.09253 -0.00038 0.00000 -0.01435 -0.01435 -3.10688 D41 1.98817 -0.00029 -0.00000 -0.00840 -0.00840 1.97977 D42 -1.06670 -0.00052 -0.00000 -0.01349 -0.01349 -1.08018 D43 -2.17788 -0.00091 -0.00000 -0.01350 -0.01350 -2.19138 D44 1.05044 -0.00114 0.00000 -0.01859 -0.01859 1.03185 D45 0.09523 -0.00003 0.00000 0.00114 0.00114 0.09637 D46 -3.03507 0.00002 0.00000 0.00325 0.00325 -3.03182 D47 -1.95884 0.00001 -0.00000 0.00023 0.00024 -1.95860 D48 1.19404 0.00006 -0.00000 0.00234 0.00235 1.19639 D49 2.23076 0.00003 -0.00000 0.00256 0.00256 2.23332 D50 -0.89955 0.00008 0.00000 0.00467 0.00467 -0.89488 D51 -3.08809 0.00015 0.00000 -0.00058 -0.00059 -3.08869 D52 -0.00268 -0.00008 -0.00000 -0.00076 -0.00078 -0.00346 D53 -0.03008 0.00019 -0.00000 0.00433 0.00432 -0.02576 D54 3.05534 -0.00004 -0.00001 0.00416 0.00413 3.05947 D55 0.05238 -0.00053 -0.00000 -0.00321 -0.00322 0.04916 D56 3.14110 0.00016 -0.00000 -0.00133 -0.00135 3.13975 D57 -3.00344 -0.00088 0.00000 -0.00857 -0.00855 -3.01200 D58 0.08528 -0.00019 0.00000 -0.00669 -0.00669 0.07859 D59 3.13173 -0.00001 -0.00000 0.00654 0.00652 3.13826 D60 -0.06019 0.00000 -0.00000 0.00324 0.00321 -0.05698 D61 0.04441 0.00018 0.00000 0.00656 0.00655 0.05097 D62 3.13568 0.00019 0.00000 0.00326 0.00324 3.13892 D63 -3.09366 -0.00014 0.00000 -0.01089 -0.01091 -3.10456 D64 0.09634 -0.00006 0.00001 -0.01105 -0.01105 0.08529 D65 0.09911 -0.00018 0.00000 -0.00761 -0.00762 0.09148 D66 -2.99408 -0.00010 0.00001 -0.00777 -0.00777 -3.00185 D67 -0.04451 0.00015 -0.00000 0.00498 0.00499 -0.03953 D68 3.04621 0.00007 -0.00000 0.00514 0.00513 3.05134 D69 3.04037 0.00062 -0.00000 0.00376 0.00376 3.04413 D70 -0.04709 0.00002 -0.00000 0.00200 0.00200 -0.04508 D71 0.09816 -0.00002 -0.00000 -0.00176 -0.00177 0.09639 D72 -3.10846 0.00008 -0.00000 0.00357 0.00357 -3.10488 D73 -3.05455 -0.00007 -0.00000 -0.00386 -0.00387 -3.05842 D74 0.02202 0.00003 -0.00000 0.00147 0.00147 0.02349 D75 0.00822 -0.00022 -0.00000 -0.00835 -0.00835 -0.00012 D76 3.13633 -0.00014 -0.00000 -0.00536 -0.00536 3.13096 D77 -3.12916 -0.00004 0.00000 -0.00320 -0.00319 -3.13235 D78 -0.00106 0.00004 0.00000 -0.00021 -0.00021 -0.00127 D79 -3.06148 0.00001 0.00000 -0.00287 -0.00286 -3.06435 D80 0.08074 0.00000 0.00000 -0.00301 -0.00301 0.07773 D81 0.09436 -0.00008 0.00000 -0.00600 -0.00600 0.08836 D82 -3.04661 -0.00008 0.00000 -0.00614 -0.00614 -3.05275 D83 -3.13867 0.00001 -0.00000 0.00020 0.00020 -3.13847 D84 0.00908 0.00001 0.00000 0.00010 0.00010 0.00918 D85 0.00230 0.00001 0.00000 0.00034 0.00034 0.00264 D86 -3.13314 0.00001 0.00000 0.00025 0.00025 -3.13289 D87 3.13905 -0.00001 0.00000 -0.00034 -0.00034 3.13871 D88 -0.00094 -0.00001 -0.00000 -0.00009 -0.00009 -0.00103 D89 -0.00193 -0.00001 -0.00000 -0.00048 -0.00048 -0.00241 D90 3.14127 -0.00001 -0.00000 -0.00023 -0.00023 3.14103 D91 -0.00102 -0.00000 -0.00000 0.00006 0.00006 -0.00096 D92 -3.14071 -0.00000 0.00000 -0.00003 -0.00003 -3.14074 D93 3.13454 -0.00000 -0.00000 0.00015 0.00015 3.13469 D94 -0.00515 -0.00000 -0.00000 0.00007 0.00007 -0.00508 D95 -0.00064 -0.00001 -0.00000 -0.00033 -0.00033 -0.00097 D96 3.14147 -0.00000 0.00000 -0.00017 -0.00017 3.14130 D97 3.13905 -0.00001 -0.00000 -0.00024 -0.00024 3.13881 D98 -0.00203 -0.00000 -0.00000 -0.00008 -0.00008 -0.00211 D99 0.00100 0.00001 0.00000 0.00019 0.00019 0.00119 D100 3.14156 0.00001 0.00000 0.00023 0.00023 -3.14140 D101 -3.14110 0.00000 -0.00000 0.00003 0.00003 -3.14108 D102 -0.00055 0.00000 0.00000 0.00006 0.00006 -0.00048 D103 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D104 3.14027 0.00000 0.00000 -0.00004 -0.00004 3.14023 D105 -3.14026 0.00000 -0.00000 0.00018 0.00018 -3.14008 D106 -0.00029 0.00000 0.00000 -0.00007 -0.00007 -0.00036 Item Value Threshold Converged? Maximum Force 0.003224 0.000002 NO RMS Force 0.000571 0.000001 NO Maximum Displacement 0.194847 0.000006 NO RMS Displacement 0.033914 0.000004 NO Predicted change in Energy=-1.752863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.241333 5.339695 7.760858 2 9 0 -0.246384 7.390142 1.466357 3 9 0 3.033924 10.103420 4.832142 4 8 0 2.772614 5.901859 5.072196 5 1 0 1.829010 5.708452 5.018121 6 7 0 4.881259 6.198746 1.531206 7 7 0 4.827866 8.217633 2.545515 8 7 0 4.714920 7.223402 3.453028 9 7 0 1.909870 7.711197 8.762516 10 7 0 -0.158492 9.197747 15.900224 11 6 0 4.932333 7.549985 1.414816 12 6 0 4.736273 6.032802 2.830678 13 6 0 4.452242 7.516582 4.837647 14 6 0 2.959075 7.291681 5.168882 15 6 0 2.065771 8.067515 4.154473 16 6 0 1.260590 7.362052 3.260961 17 6 0 0.528499 8.077315 2.331704 18 6 0 0.521680 9.468668 2.308051 19 6 0 1.350391 10.171197 3.166716 20 6 0 2.113871 9.452372 4.043204 21 6 0 2.609319 7.814936 6.498376 22 6 0 2.244830 7.098951 7.618229 23 6 0 1.798944 5.497981 9.370970 24 6 0 1.663624 6.843202 9.745301 25 6 0 1.275755 7.320143 11.077770 26 6 0 1.101379 6.437643 12.146819 27 6 0 0.732005 6.908918 13.393136 28 6 0 0.533233 8.278721 13.583025 29 6 0 0.707464 9.170182 12.520153 30 6 0 1.076411 8.688757 11.278761 31 6 0 0.151297 8.769355 14.868815 32 1 0 5.051613 8.055970 0.471300 33 1 0 4.646857 5.100704 3.360642 34 1 0 1.227656 6.283802 3.235240 35 1 0 -0.177852 9.959120 1.637496 36 1 0 2.625448 8.888557 6.621351 37 1 0 1.646038 4.623625 9.981807 38 1 0 1.257374 5.376599 12.018393 39 1 0 0.598841 6.224316 14.217423 40 1 0 0.552799 10.228074 12.672040 41 1 0 1.212646 9.367623 10.450258 42 1 0 4.730756 8.548513 5.012681 43 1 0 5.041919 6.857850 5.471724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072044 0.000000 3 F 5.647890 5.426859 0.000000 4 O 2.797712 4.932687 4.216518 0.000000 5 H 2.797964 4.444138 4.560938 0.964737 0.000000 6 N 6.820245 5.264631 5.436479 4.131965 4.659955 7 N 6.494034 5.253316 3.464547 3.996371 4.626327 8 N 5.312662 5.346887 3.608630 2.853197 3.615669 9 N 2.595613 7.614883 4.736462 4.199582 4.247119 10 N 9.321642 14.546879 11.554835 11.691897 11.599376 11 C 7.238723 5.181439 4.669273 4.556000 5.099574 12 C 5.568824 5.341405 4.844976 2.982869 3.652709 13 C 4.262877 5.784347 2.950151 2.341686 3.191121 14 C 3.323213 4.898301 2.832821 1.405603 1.950997 15 C 4.525245 3.609828 2.354032 2.455994 2.523316 16 C 5.029996 2.343579 3.623317 2.774698 2.478932 17 C 6.316967 1.349621 4.078534 4.156796 3.810469 18 C 7.052569 2.370367 3.617363 5.042750 4.815892 19 C 6.726317 3.629763 2.369076 4.886801 4.855190 20 C 5.545387 4.057552 1.375785 3.754851 3.879245 21 C 2.802872 5.801439 2.862479 2.391760 2.690225 22 C 1.765031 6.643528 4.172744 2.862493 2.977744 23 C 1.677266 8.381321 6.583024 4.426128 4.358038 24 C 2.555834 8.513999 6.053584 4.894271 4.864282 25 C 3.982012 9.731447 7.060146 6.349727 6.294680 26 C 4.662793 10.807219 8.406971 7.289059 7.202743 27 C 6.038466 11.976513 9.423072 8.626487 8.531437 28 C 6.741892 12.174195 9.282292 9.115838 9.035647 29 C 6.298910 11.236760 8.086338 8.391593 8.337981 30 C 4.994887 9.985963 6.884187 7.011800 6.974542 31 C 8.164182 13.479104 10.527301 10.538860 10.450839 32 H 8.271245 5.431596 5.223032 5.567969 6.047280 33 H 5.020514 5.724827 5.458392 2.661589 3.325185 34 H 4.732874 2.554550 4.516877 2.430469 1.967566 35 H 8.042830 2.575585 4.532338 6.079785 5.790017 36 H 3.747058 6.088237 2.200912 3.367774 3.649346 37 H 2.408266 9.151380 7.646793 5.196858 5.084143 38 H 4.369913 10.847171 8.783006 7.128921 7.031409 39 H 6.720682 12.832117 10.443208 9.405554 9.295515 40 H 7.132118 11.587057 8.224082 9.022269 8.979876 41 H 4.951289 9.313950 5.951611 6.585481 6.578567 42 H 4.903694 6.220141 2.308586 3.292816 4.060308 43 H 3.922781 6.655256 3.869733 2.494651 3.442332 6 7 8 9 10 6 N 0.000000 7 N 2.259995 0.000000 8 N 2.184259 1.350864 0.000000 9 N 7.962946 6.886383 6.024691 0.000000 10 N 15.519722 14.288899 13.512249 7.578577 0.000000 11 C 1.357203 1.317250 2.075629 7.946695 15.442107 12 C 1.318023 2.205265 1.343616 6.781760 14.310438 13 C 3.585149 2.426197 1.439487 4.680399 12.102306 14 C 4.256992 3.351391 2.455974 3.767098 11.336402 15 C 4.277944 3.200070 2.867498 4.624427 12.007807 16 C 4.177867 3.737558 3.462442 5.550728 12.850469 17 C 4.807946 4.306967 4.417313 6.587683 13.632023 18 C 5.504708 4.490514 4.892388 6.831976 13.611878 19 C 5.560781 4.036723 4.482358 6.138208 12.859493 20 C 4.955265 3.336678 3.475927 5.034403 12.075488 21 C 5.696188 4.550739 3.749348 2.371987 9.897863 22 C 6.694249 5.801375 4.844144 1.340312 8.875379 23 C 8.453025 7.947182 6.819239 2.298009 7.755707 24 C 8.845329 7.983633 7.003402 1.334136 6.837183 25 C 10.266162 9.285599 8.365040 2.432165 5.370151 26 C 11.271016 10.451799 9.447597 3.705280 4.826334 27 C 12.586740 11.668748 10.712994 4.844962 3.509589 28 C 12.979906 11.843742 11.009861 5.045247 2.586987 29 C 12.124642 10.834134 10.102594 4.206454 3.489344 30 C 10.756014 9.516562 8.753747 2.825202 4.810612 31 C 14.383059 13.192362 12.390997 6.441984 1.159006 32 H 2.145158 2.092503 3.114039 8.873201 16.324845 33 H 2.146504 3.226832 2.125797 6.594393 14.039881 34 H 4.032342 4.144506 3.618188 5.749230 13.069595 35 H 6.304468 5.377219 5.892328 7.757426 14.283049 36 H 6.183311 4.681156 4.144502 2.546138 9.692441 37 H 9.184787 8.850952 7.668234 3.330072 7.694582 38 H 11.126076 10.514528 9.419702 4.059167 5.628007 39 H 13.389543 12.573440 11.567734 5.803931 3.499524 40 H 12.613058 11.174282 10.551847 4.843624 3.462468 41 H 10.151353 8.767967 8.113250 2.465429 5.622368 42 H 4.202942 2.491148 2.046628 4.766525 11.952609 43 H 3.998488 3.233809 2.077423 4.622471 11.885833 11 12 13 14 15 11 C 0.000000 12 C 2.084454 0.000000 13 C 3.456497 2.512011 0.000000 14 C 4.248939 3.195373 1.545912 0.000000 15 C 3.998842 3.608889 2.542735 1.558505 0.000000 16 C 4.114033 3.745987 3.563210 2.555380 1.394403 17 C 4.529075 4.704719 4.689343 3.817657 2.384489 18 C 4.892144 5.462702 5.065453 4.343331 2.785089 19 C 4.771815 5.357559 4.411403 3.858517 2.431648 20 C 4.297817 4.476681 3.137898 2.578780 1.390152 21 C 5.595460 4.599124 2.498681 1.470945 2.419322 22 C 6.775577 5.501328 3.574734 2.558631 3.601081 23 C 8.793704 7.189531 5.627234 4.713895 5.821129 24 C 8.976690 7.609857 5.684620 4.777335 5.737422 25 C 10.334218 9.035871 7.004841 6.144048 7.008190 26 C 11.449428 10.008338 8.112730 7.271315 8.213655 27 C 12.709597 11.329927 9.349107 8.529050 9.406070 28 C 12.959493 11.761066 9.613591 8.812307 9.554626 29 C 11.991792 10.952643 8.705094 7.914525 8.546664 30 C 10.651870 9.582212 7.366015 6.544223 7.219435 31 C 14.330221 13.169186 10.985987 10.205676 10.906645 32 H 1.077252 3.123991 4.440177 5.199051 4.741430 33 H 3.141132 1.075948 2.838289 3.304349 4.011751 34 H 4.317614 3.540772 3.805970 2.784350 2.174640 35 H 5.653982 6.402210 6.135530 5.424596 3.866159 36 H 5.849914 5.194239 2.898464 2.184258 2.659480 37 H 9.631025 7.916690 6.535011 5.657458 6.781915 38 H 11.430870 9.846190 8.145541 7.312943 8.350795 39 H 13.580990 12.116641 10.222468 9.412017 10.335000 40 H 12.372452 11.487131 9.161635 8.408920 8.916616 41 H 9.938766 9.032993 6.739639 5.937379 6.484983 42 H 3.739294 3.330161 1.083092 2.177814 2.840779 43 H 4.116984 2.783747 1.087979 2.148990 3.472160 16 17 18 19 20 16 C 0.000000 17 C 1.382417 0.000000 18 C 2.427315 1.391570 0.000000 19 C 2.812160 2.399395 1.384780 0.000000 20 C 2.389441 2.708028 2.355014 1.366690 0.000000 21 C 3.536245 4.664741 4.965067 4.270460 2.992413 22 C 4.474789 5.643610 6.064882 5.482216 4.282120 23 C 6.410678 7.603832 8.202596 7.780290 6.642400 24 C 6.517538 7.600852 7.969303 7.379122 6.286844 25 C 7.816936 8.810526 9.060505 8.409450 7.398240 26 C 8.935231 9.967607 10.311378 9.728499 8.705304 27 C 10.156067 11.124829 11.378737 10.751954 9.787744 28 C 10.388183 11.253124 11.337599 10.618320 9.740845 29 C 9.450287 10.248457 10.218152 9.428795 8.597458 30 C 8.128910 8.984647 9.021620 8.250937 7.349334 31 C 11.745353 12.561860 12.585667 11.846607 11.023251 32 H 4.757687 4.890821 5.088189 5.043660 4.831021 33 H 4.073136 5.184574 6.099520 6.050967 5.081233 34 H 1.079059 2.126473 3.391379 3.889936 3.387922 35 H 3.383714 2.126511 1.086063 2.172330 3.360985 36 H 3.935134 4.843178 4.833935 3.899415 2.688204 37 H 7.267553 8.467641 9.144679 8.792521 7.668290 38 H 8.979680 10.082513 10.563003 10.067225 8.997175 39 H 11.035235 12.029500 12.343618 11.758436 10.781020 40 H 9.863238 10.561671 10.391820 9.538898 8.803151 41 H 7.463954 8.248870 8.172097 7.329030 6.470682 42 H 4.064267 5.006858 5.087045 4.179421 2.933417 43 H 4.409097 5.631854 6.103913 5.469800 4.164814 21 22 23 24 25 21 C 0.000000 22 C 1.378245 0.000000 23 C 3.778463 2.415371 0.000000 24 C 3.518682 2.219829 1.402874 0.000000 25 C 4.795213 3.599508 2.550916 1.467444 0.000000 26 C 6.006307 4.717301 3.012458 2.499577 1.397168 27 C 7.202977 5.972796 4.393964 3.765492 2.413646 28 C 7.397127 6.316662 5.203456 4.250486 2.783256 29 C 6.458757 5.539165 4.959209 3.745516 2.413725 30 C 5.095630 4.158386 3.787185 2.470302 1.397583 31 C 8.775935 7.729432 6.606280 5.678697 4.211489 32 H 6.507576 7.737734 9.814647 9.947682 11.282542 33 H 4.622120 5.281077 6.662768 7.259466 8.708864 34 H 3.860235 4.572713 6.212170 6.548579 7.910853 35 H 5.999500 7.058267 9.144185 8.878991 9.909387 36 H 1.080761 2.083586 4.442918 3.855859 4.913376 37 H 4.821480 3.474520 1.077497 2.232211 2.934188 38 H 6.184160 4.827319 2.704974 2.735492 2.159277 39 H 8.133620 6.857377 5.045386 4.638605 3.393593 40 H 6.940219 6.180242 5.901163 4.610542 3.394175 41 H 4.469776 3.772620 4.059894 2.659520 2.142411 42 H 2.691825 3.882002 6.074204 5.891780 7.087400 43 H 2.808482 3.534023 5.250738 5.447618 6.769451 26 27 28 29 30 26 C 0.000000 27 C 1.382694 0.000000 28 C 2.403133 1.397114 0.000000 29 C 2.785914 2.424050 1.398126 0.000000 30 C 2.412812 2.785143 2.402667 1.381647 0.000000 31 C 3.707937 2.444602 1.428234 2.446670 3.708210 32 H 12.431455 13.672914 13.870210 12.856437 11.532730 33 H 9.568423 10.920010 11.468165 10.769221 9.397809 34 H 8.913801 10.189175 10.561183 9.737114 8.396720 35 H 11.157200 12.178943 12.084083 10.947074 9.805151 36 H 6.233824 7.304873 7.294805 6.209174 4.912322 37 H 2.876559 4.206565 5.250413 5.291059 4.304865 38 H 1.080112 2.124602 3.375614 3.865934 3.398558 39 H 2.141367 1.079751 2.151126 3.401566 3.864877 40 H 3.865769 3.401307 2.151803 1.079873 2.141237 41 H 3.387548 3.864812 3.385490 2.139780 1.079739 42 H 8.277927 9.429226 9.546873 8.540228 7.255182 43 H 7.762817 9.018133 9.388308 8.591550 7.266302 31 32 33 34 35 31 C 0.000000 32 H 15.225323 0.000000 33 H 12.888254 4.152798 0.000000 34 H 11.944730 5.040099 3.620274 0.000000 35 H 13.288780 5.685886 7.060543 4.246905 0.000000 36 H 8.611405 6.663528 5.391303 4.494921 5.817509 37 H 6.580591 10.669053 7.285076 6.960416 10.070830 38 H 4.567177 12.446311 9.301686 8.829931 11.437763 39 H 2.664926 14.564959 11.641247 11.000331 13.145592 40 H 2.667374 13.183908 11.390933 10.250166 11.061978 41 H 4.583452 10.772080 8.958965 7.846442 8.941372 42 H 10.870308 4.579267 3.824089 4.534304 6.121774 43 H 10.764634 5.141967 2.774942 4.458698 7.180890 36 37 38 39 40 36 H 0.000000 37 H 5.517387 0.000000 38 H 6.582822 2.205837 0.000000 39 H 8.300942 4.647503 2.447043 0.000000 40 H 6.534602 6.312082 4.945756 4.291901 0.000000 41 H 4.109263 4.786731 4.288278 4.944560 2.472264 42 H 2.671286 7.043610 8.438331 10.353834 8.884933 43 H 3.359277 6.071624 7.705567 9.830033 9.129904 41 42 43 41 H 0.000000 42 H 6.528038 0.000000 43 H 6.763733 1.779293 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3320505 0.0585957 0.0556963 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.0721613119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.0370261081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.028530 0.016339 -0.007470 Rot= 1.000000 -0.000329 0.000021 0.000938 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2463 2411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3023 2924. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80581730 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000443258 -0.000795775 -0.000780664 2 9 0.000505305 0.000419905 0.000337949 3 9 -0.000076635 0.000014459 0.000754240 4 8 -0.000147431 -0.000951222 0.001015972 5 1 -0.000151593 0.000002466 -0.000002931 6 7 0.000466270 0.000618016 0.000779175 7 7 0.000570243 -0.000681208 -0.000536906 8 7 -0.000892593 -0.000200732 0.001374114 9 7 0.000084698 0.000129070 0.000316064 10 7 0.000007298 -0.001049937 0.000337489 11 6 -0.000608843 0.000742469 -0.001257109 12 6 0.000055813 -0.000534783 -0.000304693 13 6 0.000487742 -0.000327532 0.000014393 14 6 0.000361655 0.001385240 -0.001290079 15 6 -0.000059368 -0.001106988 0.000173086 16 6 0.000009074 0.000111853 0.000240778 17 6 -0.000583311 -0.000739522 -0.000044226 18 6 -0.000137051 0.000940275 0.000058116 19 6 0.000090618 -0.001133531 -0.000022233 20 6 0.000014956 0.000869284 -0.000714093 21 6 -0.000258614 0.000064528 0.000662289 22 6 -0.000320754 0.000547248 0.000149601 23 6 -0.000252880 0.000132871 0.000159560 24 6 0.000304856 0.000172283 -0.000770150 25 6 0.000083558 -0.000328907 0.000001372 26 6 -0.000100234 0.000047046 0.000239087 27 6 0.000175588 -0.000189668 -0.000605855 28 6 -0.000063831 -0.001032907 0.000659350 29 6 0.000053748 0.000007076 -0.000225257 30 6 -0.000158188 0.000489457 0.000415395 31 6 0.000034807 0.002183424 -0.000867215 32 1 0.000075425 0.000053857 -0.000083824 33 1 -0.000024493 0.000072022 0.000019708 34 1 0.000059516 -0.000047104 -0.000270012 35 1 0.000100871 0.000046021 -0.000050246 36 1 -0.000020372 0.000179032 -0.000044817 37 1 -0.000030020 0.000060949 -0.000000202 38 1 0.000010620 -0.000059464 -0.000020668 39 1 0.000007454 -0.000047901 0.000005732 40 1 -0.000010963 0.000073151 0.000028550 41 1 0.000013939 -0.000039668 0.000028421 42 1 -0.000183294 -0.000070209 0.000146556 43 1 0.000063156 -0.000024943 -0.000025821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183424 RMS 0.000510712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404930 RMS 0.000340731 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -9.84D-05 DEPred=-1.75D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.8289D-01 4.3470D-01 Trust test= 5.62D-01 RLast= 1.45D-01 DXMaxT set to 1.83D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00274 0.00895 0.01166 0.01202 0.01212 Eigenvalues --- 0.01383 0.01482 0.01601 0.01633 0.01715 Eigenvalues --- 0.01756 0.01841 0.01872 0.01968 0.02090 Eigenvalues --- 0.02112 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02217 0.02225 0.02225 0.02239 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02285 0.02336 Eigenvalues --- 0.02357 0.02434 0.02498 0.02541 0.02563 Eigenvalues --- 0.02885 0.03765 0.04753 0.05517 0.06855 Eigenvalues --- 0.06898 0.08032 0.09220 0.11399 0.12666 Eigenvalues --- 0.15946 0.15986 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16045 Eigenvalues --- 0.16174 0.17171 0.19175 0.22001 0.22050 Eigenvalues --- 0.22844 0.22976 0.23466 0.23536 0.23729 Eigenvalues --- 0.23780 0.23935 0.24530 0.24876 0.24946 Eigenvalues --- 0.24960 0.24992 0.24999 0.24999 0.26050 Eigenvalues --- 0.27299 0.27634 0.28115 0.28549 0.34172 Eigenvalues --- 0.34779 0.34919 0.35441 0.35498 0.35775 Eigenvalues --- 0.35866 0.35884 0.35941 0.35950 0.35982 Eigenvalues --- 0.36032 0.36294 0.36310 0.36388 0.37894 Eigenvalues --- 0.40105 0.41264 0.42146 0.42912 0.42968 Eigenvalues --- 0.43918 0.44375 0.44979 0.46075 0.46268 Eigenvalues --- 0.46580 0.47015 0.47281 0.47317 0.48716 Eigenvalues --- 0.48991 0.49352 0.52035 0.52221 0.52807 Eigenvalues --- 0.53806 0.54242 0.54612 0.56343 0.57291 Eigenvalues --- 0.60000 0.63604 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.08924091D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87974 0.12026 Iteration 1 RMS(Cart)= 0.01039754 RMS(Int)= 0.00025804 Iteration 2 RMS(Cart)= 0.00025864 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33543 0.00043 0.00002 0.00163 0.00164 3.33707 R2 3.16957 0.00021 0.00038 -0.00067 -0.00028 3.16929 R3 2.55041 -0.00072 -0.00022 -0.00018 -0.00040 2.55001 R4 2.59986 0.00039 -0.00091 0.00395 0.00304 2.60290 R5 1.82309 0.00015 -0.00016 0.00107 0.00091 1.82400 R6 2.65621 0.00091 0.00028 0.00074 0.00102 2.65723 R7 2.56474 -0.00003 0.00012 -0.00059 -0.00047 2.56427 R8 2.49070 0.00025 0.00001 0.00047 0.00048 2.49119 R9 2.55276 0.00081 0.00010 0.00097 0.00107 2.55383 R10 2.48924 -0.00014 -0.00007 0.00022 0.00015 2.48939 R11 2.53907 0.00016 -0.00001 0.00004 0.00003 2.53910 R12 2.72024 -0.00008 0.00006 -0.00049 -0.00043 2.71981 R13 2.53282 -0.00035 -0.00043 0.00121 0.00078 2.53361 R14 2.52115 -0.00068 0.00044 -0.00255 -0.00211 2.51904 R15 2.19020 -0.00009 0.00005 -0.00026 -0.00022 2.18999 R16 2.03571 0.00011 -0.00004 0.00050 0.00046 2.03617 R17 2.03325 -0.00005 -0.00009 0.00044 0.00035 2.03360 R18 2.92135 -0.00005 -0.00008 -0.00023 -0.00031 2.92104 R19 2.04675 -0.00009 -0.00009 0.00062 0.00053 2.04728 R20 2.05598 0.00003 -0.00011 0.00048 0.00037 2.05635 R21 2.94515 -0.00058 0.00120 -0.00651 -0.00531 2.93984 R22 2.77968 -0.00009 -0.00059 0.00305 0.00245 2.78214 R23 2.63504 -0.00003 -0.00020 0.00079 0.00059 2.63563 R24 2.62701 0.00026 0.00037 -0.00106 -0.00069 2.62631 R25 2.61239 0.00015 -0.00002 0.00040 0.00038 2.61277 R26 2.03913 0.00005 -0.00004 0.00037 0.00033 2.03946 R27 2.62969 0.00045 0.00052 -0.00130 -0.00078 2.62890 R28 2.61686 -0.00048 -0.00068 0.00179 0.00111 2.61797 R29 2.05236 -0.00001 -0.00010 0.00039 0.00029 2.05265 R30 2.58267 -0.00057 -0.00045 0.00093 0.00048 2.58315 R31 2.60451 -0.00099 0.00014 -0.00157 -0.00143 2.60307 R32 2.04234 0.00017 -0.00003 0.00018 0.00015 2.04249 R33 2.65105 0.00010 -0.00052 0.00197 0.00145 2.65249 R34 2.03617 -0.00005 -0.00007 0.00024 0.00017 2.03634 R35 2.77307 0.00000 0.00008 -0.00037 -0.00029 2.77278 R36 2.64027 -0.00009 0.00008 -0.00050 -0.00042 2.63985 R37 2.64105 0.00040 0.00012 0.00012 0.00025 2.64129 R38 2.61291 -0.00032 -0.00011 -0.00007 -0.00018 2.61273 R39 2.04112 0.00006 -0.00008 0.00052 0.00044 2.04156 R40 2.64016 0.00029 0.00013 -0.00012 0.00002 2.64018 R41 2.04043 0.00003 -0.00006 0.00033 0.00028 2.04071 R42 2.64208 -0.00002 0.00004 -0.00019 -0.00015 2.64193 R43 2.69897 -0.00010 -0.00014 0.00039 0.00026 2.69923 R44 2.61093 -0.00035 -0.00011 -0.00004 -0.00015 2.61079 R45 2.04066 0.00008 -0.00004 0.00034 0.00031 2.04097 R46 2.04041 -0.00004 -0.00007 0.00023 0.00016 2.04057 A1 1.55483 -0.00072 -0.00034 -0.00028 -0.00062 1.55421 A2 1.90904 -0.00006 0.00040 -0.00219 -0.00179 1.90725 A3 1.78651 0.00088 0.00004 0.00319 0.00324 1.78974 A4 1.78263 0.00093 0.00004 0.00373 0.00377 1.78640 A5 1.91737 -0.00063 0.00000 -0.00212 -0.00212 1.91525 A6 2.10779 -0.00014 -0.00010 0.00097 0.00087 2.10865 A7 2.25095 0.00079 0.00005 0.00165 0.00169 2.25264 A8 1.95826 -0.00054 -0.00042 0.00021 -0.00021 1.95805 A9 2.01310 -0.00097 -0.00005 -0.00418 -0.00423 2.00887 A10 2.14947 0.00049 0.00003 0.00204 0.00206 2.15153 A11 2.12061 0.00048 0.00002 0.00213 0.00215 2.12276 A12 1.92501 -0.00020 -0.00003 -0.00060 -0.00063 1.92438 A13 2.21910 0.00016 0.00013 0.00031 0.00044 2.21954 A14 2.13907 0.00004 -0.00010 0.00029 0.00019 2.13926 A15 1.93127 -0.00008 0.00003 -0.00066 -0.00064 1.93064 A16 1.87819 0.00002 -0.00000 0.00019 0.00019 1.87837 A17 1.91598 0.00012 0.00013 0.00085 0.00098 1.91696 A18 1.93088 -0.00023 -0.00001 -0.00203 -0.00204 1.92884 A19 1.88656 0.00016 0.00014 0.00027 0.00041 1.88697 A20 1.92123 -0.00000 -0.00029 0.00142 0.00113 1.92237 A21 1.83096 0.00014 -0.00008 0.00150 0.00142 1.83238 A22 1.95132 0.00035 0.00005 0.00021 0.00025 1.95157 A23 1.96315 -0.00042 -0.00049 -0.00003 -0.00051 1.96263 A24 1.91956 -0.00000 -0.00004 -0.00017 -0.00021 1.91935 A25 1.95150 0.00010 0.00048 -0.00195 -0.00147 1.95003 A26 1.84931 -0.00016 0.00010 0.00038 0.00048 1.84978 A27 2.09001 0.00092 -0.00054 0.00325 0.00271 2.09273 A28 2.12725 -0.00094 0.00021 -0.00237 -0.00217 2.12508 A29 2.06314 0.00003 0.00029 -0.00090 -0.00061 2.06252 A30 2.06549 -0.00017 0.00040 -0.00182 -0.00141 2.06408 A31 2.13939 0.00025 -0.00046 0.00216 0.00169 2.14108 A32 2.07696 -0.00008 0.00006 -0.00049 -0.00043 2.07653 A33 2.06191 0.00004 -0.00001 0.00029 0.00027 2.06219 A34 2.08906 -0.00012 0.00031 -0.00160 -0.00129 2.08776 A35 2.13098 0.00009 -0.00029 0.00152 0.00123 2.13221 A36 2.08722 -0.00030 -0.00092 0.00233 0.00141 2.08863 A37 2.05462 0.00021 0.00054 -0.00111 -0.00058 2.05404 A38 2.14028 0.00010 0.00038 -0.00105 -0.00067 2.13961 A39 2.05459 0.00046 0.00188 -0.00552 -0.00364 2.05096 A40 2.03606 -0.00028 0.00109 -0.00436 -0.00327 2.03278 A41 2.08570 0.00039 0.00036 -0.00017 0.00019 2.08589 A42 2.16031 -0.00010 -0.00146 0.00477 0.00330 2.16362 A43 2.22998 -0.00111 -0.00037 -0.00081 -0.00118 2.22880 A44 2.04056 0.00050 0.00044 -0.00032 0.00012 2.04068 A45 2.01258 0.00061 -0.00007 0.00112 0.00106 2.01364 A46 1.96689 0.00076 0.00050 -0.00034 0.00016 1.96705 A47 2.19441 -0.00091 -0.00048 0.00049 0.00001 2.19442 A48 2.12055 0.00015 -0.00005 -0.00009 -0.00014 2.12041 A49 1.95205 0.00017 0.00010 0.00002 0.00012 1.95217 A50 2.10024 -0.00004 -0.00029 0.00127 0.00098 2.10122 A51 2.23086 -0.00013 0.00020 -0.00131 -0.00111 2.22975 A52 1.99271 0.00035 0.00016 0.00037 0.00053 1.99324 A53 2.10159 -0.00020 -0.00022 0.00028 0.00006 2.10165 A54 2.18884 -0.00015 0.00005 -0.00062 -0.00058 2.18827 A55 2.12055 -0.00006 -0.00021 0.00059 0.00038 2.12093 A56 2.07895 0.00005 0.00017 -0.00044 -0.00027 2.07868 A57 2.08369 0.00001 0.00004 -0.00015 -0.00011 2.08358 A58 2.10336 -0.00009 -0.00003 -0.00007 -0.00010 2.10325 A59 2.10771 0.00003 0.00004 -0.00019 -0.00014 2.10756 A60 2.07211 0.00006 -0.00001 0.00026 0.00025 2.07235 A61 2.08828 0.00010 -0.00007 0.00059 0.00052 2.08879 A62 2.10012 -0.00009 -0.00009 0.00013 0.00004 2.10016 A63 2.09478 -0.00002 0.00016 -0.00072 -0.00056 2.09423 A64 2.09913 -0.00001 0.00015 -0.00074 -0.00059 2.09853 A65 2.09118 0.00049 -0.00001 0.00111 0.00110 2.09228 A66 2.09287 -0.00048 -0.00014 -0.00037 -0.00051 2.09237 A67 2.08765 -0.00006 -0.00013 0.00043 0.00031 2.08795 A68 2.09423 0.00001 0.00017 -0.00077 -0.00060 2.09363 A69 2.10130 0.00005 -0.00004 0.00034 0.00029 2.10160 A70 2.10427 0.00005 0.00004 -0.00005 -0.00002 2.10425 A71 2.07985 -0.00004 0.00009 -0.00060 -0.00051 2.07934 A72 2.09907 -0.00001 -0.00013 0.00065 0.00053 2.09960 A73 3.16967 -0.00240 -0.00415 -0.05709 -0.06124 3.10843 A74 3.14205 -0.00005 -0.00013 -0.00076 -0.00089 3.14117 D1 -0.00819 0.00014 0.00103 -0.00288 -0.00185 -0.01004 D2 3.07825 0.00010 0.00042 -0.00153 -0.00111 3.07714 D3 0.00454 -0.00014 -0.00110 0.00353 0.00243 0.00697 D4 3.13757 -0.00005 -0.00054 0.00175 0.00121 3.13878 D5 -2.86329 -0.00010 -0.00177 0.01063 0.00886 -2.85443 D6 -0.78341 0.00017 -0.00185 0.01145 0.00959 -0.77382 D7 1.29487 -0.00008 -0.00203 0.01206 0.01003 1.30490 D8 -0.00122 0.00034 0.00089 0.00183 0.00272 0.00151 D9 3.13826 -0.00006 -0.00019 -0.00110 -0.00129 3.13698 D10 -0.00937 -0.00019 -0.00051 -0.00066 -0.00118 -0.01056 D11 3.13505 -0.00010 0.00011 -0.00238 -0.00227 3.13277 D12 -0.01613 0.00019 0.00049 0.00159 0.00208 -0.01404 D13 -3.04110 0.00001 0.00091 -0.00256 -0.00165 -3.04275 D14 0.01080 -0.00033 -0.00087 -0.00215 -0.00302 0.00778 D15 -3.12872 0.00006 0.00019 0.00073 0.00092 -3.12780 D16 0.01686 -0.00001 0.00003 -0.00064 -0.00061 0.01625 D17 -3.12740 -0.00009 -0.00056 0.00099 0.00042 -3.12698 D18 3.02950 0.00010 -0.00045 0.00386 0.00342 3.03292 D19 -0.11476 0.00002 -0.00104 0.00549 0.00445 -0.11032 D20 1.76015 -0.00017 -0.00074 0.00168 0.00094 1.76109 D21 -0.35135 0.00014 -0.00074 0.00444 0.00370 -0.34765 D22 -2.44219 0.00006 -0.00047 0.00213 0.00166 -2.44053 D23 -1.24021 -0.00027 -0.00023 -0.00307 -0.00330 -1.24351 D24 2.93148 0.00004 -0.00023 -0.00031 -0.00054 2.93094 D25 0.84063 -0.00004 0.00004 -0.00261 -0.00257 0.83806 D26 0.00965 -0.00011 -0.00066 0.00136 0.00070 0.01036 D27 -3.07943 -0.00002 -0.00006 0.00005 -0.00001 -3.07944 D28 -0.00624 0.00000 -0.00020 0.00139 0.00119 -0.00506 D29 -3.13791 0.00002 0.00014 -0.00074 -0.00060 -3.13851 D30 1.19237 0.00055 0.00515 0.00085 0.00600 1.19837 D31 -0.90869 0.00005 0.00517 -0.00017 0.00499 -0.90370 D32 -2.95819 0.00019 0.00477 0.00067 0.00544 -2.95275 D33 -3.01086 0.00038 0.00515 -0.00064 0.00451 -3.00635 D34 1.17126 -0.00012 0.00517 -0.00167 0.00350 1.17476 D35 -0.87824 0.00002 0.00478 -0.00082 0.00396 -0.87429 D36 -0.90614 0.00034 0.00488 0.00004 0.00493 -0.90122 D37 -3.00721 -0.00016 0.00490 -0.00098 0.00392 -3.00329 D38 1.22648 -0.00002 0.00451 -0.00014 0.00437 1.23085 D39 -0.04693 -0.00052 0.00111 -0.00438 -0.00326 -0.05019 D40 -3.10688 -0.00057 0.00173 -0.00399 -0.00227 -3.10914 D41 1.97977 -0.00014 0.00101 -0.00251 -0.00150 1.97827 D42 -1.08018 -0.00018 0.00162 -0.00212 -0.00050 -1.08068 D43 -2.19138 -0.00011 0.00162 -0.00472 -0.00309 -2.19448 D44 1.03185 -0.00015 0.00224 -0.00433 -0.00210 1.02976 D45 0.09637 -0.00007 -0.00014 0.00115 0.00102 0.09739 D46 -3.03182 -0.00007 -0.00039 0.00129 0.00090 -3.03092 D47 -1.95860 -0.00005 -0.00003 0.00058 0.00056 -1.95805 D48 1.19639 -0.00004 -0.00028 0.00073 0.00044 1.19683 D49 2.23332 -0.00000 -0.00031 0.00165 0.00134 2.23465 D50 -0.89488 0.00000 -0.00056 0.00179 0.00123 -0.89365 D51 -3.08869 0.00002 0.00007 0.00023 0.00031 -3.08838 D52 -0.00346 -0.00012 0.00009 -0.00291 -0.00281 -0.00627 D53 -0.02576 0.00002 -0.00052 -0.00022 -0.00073 -0.02649 D54 3.05947 -0.00013 -0.00050 -0.00335 -0.00385 3.05562 D55 0.04916 -0.00041 0.00039 -0.00786 -0.00747 0.04169 D56 3.13975 0.00004 0.00016 -0.00227 -0.00210 3.13765 D57 -3.01200 -0.00050 0.00103 -0.00767 -0.00664 -3.01864 D58 0.07859 -0.00004 0.00080 -0.00208 -0.00127 0.07732 D59 3.13826 -0.00015 -0.00078 -0.00079 -0.00158 3.13668 D60 -0.05698 0.00003 -0.00039 0.00366 0.00327 -0.05370 D61 0.05097 -0.00002 -0.00079 0.00214 0.00135 0.05232 D62 3.13892 0.00016 -0.00039 0.00659 0.00620 -3.13806 D63 -3.10456 0.00012 0.00131 0.00008 0.00139 -3.10317 D64 0.08529 0.00006 0.00133 -0.00368 -0.00235 0.08294 D65 0.09148 -0.00007 0.00092 -0.00450 -0.00358 0.08790 D66 -3.00185 -0.00013 0.00093 -0.00826 -0.00732 -3.00918 D67 -0.03953 0.00005 -0.00060 0.00204 0.00144 -0.03809 D68 3.05134 0.00011 -0.00062 0.00600 0.00538 3.05672 D69 3.04413 0.00046 -0.00045 0.00682 0.00637 3.05050 D70 -0.04508 0.00001 -0.00024 0.00118 0.00094 -0.04414 D71 0.09639 -0.00007 0.00021 -0.00335 -0.00313 0.09326 D72 -3.10488 -0.00011 -0.00043 -0.00189 -0.00232 -3.10720 D73 -3.05842 -0.00007 0.00047 -0.00349 -0.00303 -3.06145 D74 0.02349 -0.00011 -0.00018 -0.00204 -0.00221 0.02128 D75 -0.00012 0.00011 0.00100 -0.00364 -0.00264 -0.00276 D76 3.13096 0.00009 0.00065 -0.00138 -0.00074 3.13023 D77 -3.13235 0.00001 0.00038 -0.00170 -0.00132 -3.13367 D78 -0.00127 -0.00001 0.00002 0.00055 0.00058 -0.00069 D79 -3.06435 -0.00004 0.00034 -0.00252 -0.00217 -3.06652 D80 0.07773 -0.00004 0.00036 -0.00269 -0.00232 0.07540 D81 0.08836 -0.00002 0.00072 -0.00490 -0.00418 0.08418 D82 -3.05275 -0.00002 0.00074 -0.00507 -0.00434 -3.05708 D83 -3.13847 -0.00000 -0.00002 -0.00008 -0.00010 -3.13857 D84 0.00918 0.00000 -0.00001 0.00001 -0.00000 0.00918 D85 0.00264 -0.00001 -0.00004 0.00009 0.00005 0.00269 D86 -3.13289 -0.00000 -0.00003 0.00018 0.00015 -3.13275 D87 3.13871 -0.00000 0.00004 0.00002 0.00006 3.13876 D88 -0.00103 -0.00001 0.00001 -0.00017 -0.00016 -0.00119 D89 -0.00241 0.00000 0.00006 -0.00015 -0.00009 -0.00250 D90 3.14103 -0.00000 0.00003 -0.00034 -0.00031 3.14073 D91 -0.00096 0.00000 -0.00001 0.00003 0.00003 -0.00093 D92 -3.14074 0.00000 0.00000 0.00009 0.00010 -3.14064 D93 3.13469 0.00000 -0.00002 -0.00005 -0.00007 3.13462 D94 -0.00508 0.00000 -0.00001 0.00001 -0.00000 -0.00508 D95 -0.00097 0.00000 0.00004 -0.00010 -0.00006 -0.00103 D96 3.14130 0.00000 0.00002 -0.00002 -0.00000 3.14129 D97 3.13881 0.00000 0.00003 -0.00016 -0.00013 3.13868 D98 -0.00211 -0.00000 0.00001 -0.00008 -0.00007 -0.00218 D99 0.00119 -0.00000 -0.00002 0.00005 0.00002 0.00122 D100 -3.14140 -0.00000 -0.00003 0.00016 0.00014 -3.14126 D101 -3.14108 -0.00000 -0.00000 -0.00003 -0.00004 -3.14111 D102 -0.00048 0.00000 -0.00001 0.00008 0.00008 -0.00041 D103 0.00051 0.00000 -0.00003 0.00008 0.00006 0.00057 D104 3.14023 0.00001 0.00000 0.00027 0.00027 3.14050 D105 -3.14008 -0.00000 -0.00002 -0.00004 -0.00006 -3.14013 D106 -0.00036 0.00000 0.00001 0.00015 0.00016 -0.00020 Item Value Threshold Converged? Maximum Force 0.002405 0.000002 NO RMS Force 0.000341 0.000001 NO Maximum Displacement 0.100780 0.000006 NO RMS Displacement 0.010406 0.000004 NO Predicted change in Energy=-1.049825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235099 5.339894 7.762268 2 9 0 -0.239124 7.388171 1.456608 3 9 0 3.027048 10.092311 4.842927 4 8 0 2.768498 5.897005 5.076158 5 1 0 1.824578 5.705470 5.013077 6 7 0 4.885060 6.209159 1.529114 7 7 0 4.825810 8.221383 2.549250 8 7 0 4.711223 7.224764 3.454781 9 7 0 1.906415 7.713623 8.762739 10 7 0 -0.150909 9.144416 15.925505 11 6 0 4.932685 7.560447 1.414749 12 6 0 4.736640 6.036753 2.827616 13 6 0 4.448104 7.513761 4.839960 14 6 0 2.954809 7.287653 5.169025 15 6 0 2.064170 8.059399 4.153468 16 6 0 1.261336 7.354629 3.256812 17 6 0 0.532410 8.072553 2.326817 18 6 0 0.528807 9.463488 2.302303 19 6 0 1.354692 10.166679 3.164095 20 6 0 2.112647 9.443901 4.042521 21 6 0 2.603777 7.814414 6.498235 22 6 0 2.240219 7.099917 7.618409 23 6 0 1.796812 5.500744 9.373092 24 6 0 1.660942 6.847214 9.745599 25 6 0 1.275194 7.325230 11.078130 26 6 0 1.098907 6.443810 12.147468 27 6 0 0.731686 6.916762 13.393680 28 6 0 0.536872 8.287126 13.583688 29 6 0 0.713166 9.177412 12.520274 30 6 0 1.079983 8.694608 11.278873 31 6 0 0.157095 8.780350 14.869278 32 1 0 5.054432 8.070110 0.473251 33 1 0 4.646575 5.102090 3.353314 34 1 0 1.229430 6.276286 3.226672 35 1 0 -0.164256 9.954559 1.625267 36 1 0 2.618657 8.888431 6.618583 37 1 0 1.645095 4.627912 9.986556 38 1 0 1.251877 5.382065 12.019221 39 1 0 0.597047 6.232915 14.218547 40 1 0 0.561661 10.235906 12.672311 41 1 0 1.218098 9.372489 10.449765 42 1 0 4.723942 8.546235 5.017739 43 1 0 5.037792 6.853964 5.473253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076621 0.000000 3 F 5.633401 5.426547 0.000000 4 O 2.794651 4.936649 4.209731 0.000000 5 H 2.803610 4.442838 4.551842 0.965220 0.000000 6 N 6.828625 5.258572 5.432534 4.142317 4.664574 7 N 6.495407 5.248015 3.463649 4.002565 4.626841 8 N 5.313979 5.340911 3.603640 2.857620 3.615144 9 N 2.596837 7.621601 4.720053 4.199305 4.254332 10 N 9.316966 14.575361 11.568123 11.695168 11.610771 11 C 7.245607 5.174847 4.668425 4.566910 5.103845 12 C 5.576210 5.335187 4.840634 2.991497 3.655967 13 C 4.261805 5.782123 2.944202 2.343239 3.191047 14 C 3.322147 4.898300 2.824476 1.406143 1.950653 15 C 4.521986 3.609538 2.352705 2.454257 2.517402 16 C 5.030557 2.343766 3.623314 2.776008 2.474152 17 C 6.317492 1.349409 4.078413 4.158362 3.806412 18 C 7.051715 2.368936 3.618204 5.042845 4.811447 19 C 6.724296 3.629857 2.370819 4.887222 4.852000 20 C 5.540251 4.055095 1.377394 3.752201 3.873090 21 C 2.803025 5.803600 2.847459 2.392883 2.694530 22 C 1.765900 6.648159 4.156540 2.861664 2.984125 23 C 1.677117 8.389167 6.566458 4.423216 4.364908 24 C 2.556418 8.521165 6.035984 4.892163 4.871050 25 C 3.982200 9.740164 7.042975 6.347712 6.301612 26 C 4.662568 10.815573 8.389613 7.286285 7.209111 27 C 6.038176 11.985757 9.405753 8.623786 8.537925 28 C 6.742335 12.185087 9.266098 9.114324 9.043147 29 C 6.299321 11.247797 8.070486 8.390490 8.345516 30 C 4.995489 9.996184 6.867754 7.010801 6.982089 31 C 8.164829 13.490547 10.511212 10.537471 10.458493 32 H 8.278435 5.427133 5.224332 5.579841 6.052561 33 H 5.030969 5.717841 5.453817 2.669692 3.329046 34 H 4.739181 2.554616 4.517273 2.435813 1.967556 35 H 8.044553 2.573014 4.533954 6.080579 5.786836 36 H 3.747966 6.087994 2.183819 3.368999 3.652322 37 H 2.408833 9.161294 7.630621 5.194674 5.092037 38 H 4.369228 10.854323 8.765663 7.125407 7.036948 39 H 6.720435 12.841374 10.426030 9.402729 9.301920 40 H 7.133011 11.599260 8.209629 9.022069 8.987974 41 H 4.951642 9.324049 5.935241 6.584708 6.585775 42 H 4.899735 6.217297 2.302251 3.293265 4.059099 43 H 3.922638 6.653169 3.863586 2.494625 3.443189 6 7 8 9 10 6 N 0.000000 7 N 2.256819 0.000000 8 N 2.184001 1.351431 0.000000 9 N 7.966245 6.883903 6.023317 0.000000 10 N 15.531670 14.301885 13.521996 7.588476 0.000000 11 C 1.356955 1.317328 2.079293 7.948253 15.456841 12 C 1.318279 2.204098 1.343633 6.785849 14.321327 13 C 3.585333 2.427085 1.439261 4.678496 12.111948 14 C 4.258869 3.351971 2.455113 3.767673 11.348785 15 C 4.274113 3.197876 2.862110 4.624913 12.027663 16 C 4.174735 3.735958 3.458002 5.555199 12.872201 17 C 4.801471 4.301733 4.410616 6.590737 13.657970 18 C 5.492305 4.479736 4.881875 6.833526 13.643880 19 C 5.549650 4.026272 4.472769 6.137320 12.890517 20 C 4.946416 3.329513 3.467363 5.031585 12.100359 21 C 5.698531 4.549455 3.748551 2.371592 9.911136 22 C 6.698369 5.799943 4.843269 1.340727 8.882866 23 C 8.459735 7.946164 6.818537 2.298125 7.746230 24 C 8.849445 7.980737 7.001511 1.333018 6.837483 25 C 10.269394 9.281797 8.362526 2.431116 5.370312 26 C 11.275613 10.448701 9.445715 3.704171 4.809249 27 C 12.590438 11.664714 10.710430 4.843614 3.485908 28 C 12.982197 11.838840 11.006752 5.044413 2.586909 29 C 12.125214 10.828164 10.098538 4.205424 3.513305 30 C 10.757037 9.511123 8.750015 2.824226 4.827900 31 C 14.384875 13.186827 12.387521 6.441106 1.158891 32 H 2.146316 2.094021 3.117999 8.874272 16.340804 33 H 2.147133 3.226242 2.126081 6.602307 14.050489 34 H 4.031108 4.144424 3.615872 5.759539 13.091672 35 H 6.287516 5.362686 5.879558 7.762280 14.323174 36 H 6.182052 4.677173 4.142013 2.546540 9.713641 37 H 9.193804 8.851186 7.668694 3.329809 7.674345 38 H 11.132225 10.512614 9.418718 4.058233 5.601978 39 H 13.394377 12.570160 11.565850 5.802826 3.456874 40 H 12.612585 11.167704 10.547450 4.843039 3.504622 41 H 10.150432 8.761208 8.108296 2.464077 5.648887 42 H 4.202188 2.491856 2.046775 4.759908 11.962498 43 H 3.999417 3.234898 2.078069 4.622256 11.891945 11 12 13 14 15 11 C 0.000000 12 C 2.087168 0.000000 13 C 3.459634 2.512834 0.000000 14 C 4.252176 3.197166 1.545749 0.000000 15 C 3.997239 3.604314 2.540105 1.555694 0.000000 16 C 4.112708 3.741490 3.561906 2.555170 1.394717 17 C 4.522891 4.697961 4.686235 3.816049 2.383929 18 C 4.878879 5.452002 5.059844 4.340258 2.784891 19 C 4.759695 5.348559 4.406324 3.856022 2.433690 20 C 4.290128 4.468779 3.133002 2.574422 1.389786 21 C 5.597334 4.602459 2.498362 1.472243 2.418497 22 C 6.778412 5.505828 3.572927 2.558392 3.599641 23 C 8.798369 7.195356 5.624134 4.712556 5.819164 24 C 8.978646 7.614149 5.681361 4.776308 5.736193 25 C 10.335062 9.039512 7.001262 6.143293 7.008026 26 C 11.451462 10.012914 8.109352 7.270152 8.212544 27 C 12.710528 11.333834 9.345283 8.527883 9.405458 28 C 12.958947 11.764154 9.609819 8.812033 9.555812 29 C 11.989646 10.954438 8.700846 7.914355 8.548602 30 C 10.650379 9.584314 7.361945 6.544061 7.221046 31 C 14.328949 13.171985 10.981995 10.205403 10.908037 32 H 1.077495 3.127070 4.443568 5.202975 4.741918 33 H 3.143790 1.076135 2.840012 3.306897 4.006837 34 H 4.318128 3.537958 3.807086 2.787926 2.176059 35 H 5.635149 6.388555 6.129079 5.422101 3.866435 36 H 5.847919 5.195128 2.898292 2.185568 2.659237 37 H 9.637629 7.924197 6.532414 5.656694 6.780534 38 H 11.434532 9.851791 8.142591 7.311390 8.348532 39 H 13.582980 12.121387 10.219056 9.410918 10.334133 40 H 12.369181 11.488314 9.157523 8.409438 8.919944 41 H 9.935451 9.033518 6.734815 5.937081 6.487172 42 H 3.741242 3.330811 1.083371 2.176407 2.838725 43 H 4.120877 2.785305 1.088176 2.149293 3.469487 16 17 18 19 20 16 C 0.000000 17 C 1.382621 0.000000 18 C 2.427957 1.391156 0.000000 19 C 2.815126 2.400530 1.385369 0.000000 20 C 2.388959 2.705806 2.353145 1.366944 0.000000 21 C 3.538414 4.664540 4.962942 4.267300 2.987803 22 C 4.477345 5.644784 6.064354 5.479972 4.277559 23 C 6.413463 7.606768 8.204099 7.779335 6.638014 24 C 6.520852 7.603511 7.970526 7.377590 6.282668 25 C 7.821385 8.814517 9.063354 8.409049 7.395261 26 C 8.938665 9.970903 10.313619 9.727597 8.701630 27 C 10.160135 11.128838 11.381811 10.751488 9.784562 28 C 10.394170 11.258917 11.342555 10.619297 9.739356 29 C 9.456995 10.254753 10.223637 9.430179 8.596619 30 C 8.135225 8.990334 9.026283 8.251792 7.347967 31 C 11.751654 12.568021 12.591017 11.847676 11.021939 32 H 4.758961 4.887167 5.076240 5.032328 4.825048 33 H 4.067320 5.177229 6.089535 6.043373 5.074162 34 H 1.079235 2.126535 3.391694 3.892911 3.388135 35 H 3.384360 2.125903 1.086216 2.172600 3.359789 36 H 3.936543 4.841213 4.829952 3.894228 2.683410 37 H 7.271293 8.472026 9.147494 8.792510 7.664457 38 H 8.981698 10.084595 10.564059 10.065602 8.992617 39 H 11.038984 12.033358 12.346585 11.757952 10.777708 40 H 9.871318 10.569305 10.398788 9.541481 8.803755 41 H 7.470757 8.254835 8.177075 7.330101 6.469783 42 H 4.063303 5.003437 5.080758 4.172970 2.928432 43 H 4.407369 5.628809 6.098811 5.465485 4.160678 21 22 23 24 25 21 C 0.000000 22 C 1.377487 0.000000 23 C 3.777441 2.415135 0.000000 24 C 3.517071 2.219089 1.403639 0.000000 25 C 4.793732 3.598848 2.551076 1.467290 0.000000 26 C 6.004749 4.716507 3.012243 2.499518 1.396947 27 C 7.201227 5.971848 4.393715 3.765215 2.413300 28 C 7.395890 6.316281 5.203892 4.250624 2.783556 29 C 6.457331 5.538606 4.959530 3.745254 2.413760 30 C 5.094230 4.157905 3.787692 2.470082 1.397713 31 C 8.774602 7.729059 6.607007 5.678966 4.211926 32 H 6.509341 7.740437 9.819414 9.949256 11.282772 33 H 4.628202 5.288942 6.672166 7.267790 8.716728 34 H 3.867531 4.581203 6.221083 6.558093 7.921349 35 H 5.999004 7.060328 9.149375 8.884073 9.916754 36 H 1.080842 2.083663 4.442879 3.855129 4.912846 37 H 4.820917 3.474637 1.077586 2.232401 2.933238 38 H 6.182656 4.826487 2.704262 2.735571 2.159186 39 H 8.132117 6.856641 5.045191 4.638588 3.393413 40 H 6.939241 6.180121 5.901881 4.610563 3.394492 41 H 4.467918 3.771722 4.060116 2.658754 2.142282 42 H 2.687477 3.876107 6.067306 5.883987 7.079057 43 H 2.810246 3.533922 5.248228 5.445742 6.767118 26 27 28 29 30 26 C 0.000000 27 C 1.382599 0.000000 28 C 2.403419 1.397122 0.000000 29 C 2.785743 2.423576 1.398048 0.000000 30 C 2.412655 2.784682 2.402745 1.381569 0.000000 31 C 3.708730 2.445506 1.428370 2.446363 3.708110 32 H 12.432955 13.673106 13.868634 12.853150 11.530295 33 H 9.577228 10.928328 11.475830 10.775580 9.404321 34 H 8.923324 10.199315 10.573122 9.749569 8.408838 35 H 11.164123 12.187144 12.094451 10.957874 9.814669 36 H 6.233328 7.304114 7.294387 6.208410 4.911556 37 H 2.874952 4.204956 5.249511 5.290196 4.304353 38 H 1.080347 2.124861 3.376117 3.865996 3.398617 39 H 2.141427 1.079898 2.150918 3.401129 3.864562 40 H 3.865758 3.400881 2.151503 1.080036 2.141478 41 H 3.387264 3.864430 3.385787 2.140097 1.079823 42 H 8.270072 9.420705 9.538038 8.530694 7.245843 43 H 7.760682 9.015523 9.385701 8.588440 7.263432 31 32 33 34 35 31 C 0.000000 32 H 15.222809 0.000000 33 H 12.895831 4.155749 0.000000 34 H 11.957028 5.042794 3.615475 0.000000 35 H 13.299844 5.666833 7.048170 4.246946 0.000000 36 H 8.610745 6.660912 5.395444 4.500924 5.815019 37 H 6.580111 10.675920 7.296138 6.970362 10.077603 38 H 4.568338 12.449676 9.311300 8.837933 11.443225 39 H 2.665789 14.566287 11.650354 11.010137 13.153742 40 H 2.666266 13.179254 11.396767 10.263752 11.074443 41 H 4.583497 10.767752 8.963838 7.858733 8.951061 42 H 10.861110 4.581298 3.826021 4.535659 6.114469 43 H 10.761851 5.145805 2.777815 4.459200 7.175096 36 37 38 39 40 36 H 0.000000 37 H 5.517526 0.000000 38 H 6.582521 2.203428 0.000000 39 H 8.300490 4.645879 2.447404 0.000000 40 H 6.534106 6.311633 4.945977 4.291390 0.000000 41 H 4.107777 4.786220 4.288101 4.944324 2.473076 42 H 2.666838 7.037165 8.431367 10.345897 8.875361 43 H 3.362002 6.069234 7.703852 9.827822 9.126868 41 42 43 41 H 0.000000 42 H 6.517710 0.000000 43 H 6.760082 1.780387 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3334659 0.0585376 0.0556771 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.5400301534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.5048751191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001536 0.000572 -0.001968 Rot= 1.000000 -0.000125 -0.000027 -0.000101 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1895 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3437 1150. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80582698 A.U. after 12 cycles NFock= 12 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 0.000550875 -0.000422689 -0.000491000 2 9 0.000291629 0.000133773 0.000278774 3 9 -0.000329231 0.000208890 -0.000061514 4 8 -0.000510992 -0.000717915 0.000910164 5 1 0.000312029 -0.000006164 0.000059177 6 7 0.000151911 -0.000568745 0.000231535 7 7 0.000246450 0.000663437 0.000074302 8 7 -0.000289406 0.000061614 -0.000339183 9 7 0.000181582 0.000231618 -0.000338323 10 7 -0.000062470 0.001306524 -0.000271342 11 6 -0.000343592 -0.000108442 0.000835990 12 6 0.000043158 -0.000267279 -0.000753203 13 6 0.000410198 -0.000136060 0.000096297 14 6 0.000357391 0.001013831 -0.000452537 15 6 -0.000633859 -0.000877217 -0.000490703 16 6 0.000127459 0.000294491 0.000182333 17 6 -0.000256049 -0.000817973 -0.000180437 18 6 0.000057095 0.001283624 0.000007124 19 6 0.000144636 -0.001281637 0.000108901 20 6 0.000021802 0.001353043 -0.000076236 21 6 -0.000139806 -0.000286019 0.000219728 22 6 -0.000427433 0.000338792 0.000289616 23 6 -0.000446835 0.000302311 0.000067012 24 6 0.000412177 -0.000408996 -0.000213225 25 6 0.000040538 0.000005017 0.000017493 26 6 -0.000081938 -0.000055379 0.000252142 27 6 0.000002143 -0.000418509 0.000212989 28 6 -0.000039630 0.001692124 -0.000491606 29 6 0.000114245 -0.000122767 -0.000401892 30 6 -0.000098967 0.000487912 0.000165166 31 6 0.000130753 -0.002813830 0.000632174 32 1 -0.000017409 -0.000035270 0.000160655 33 1 0.000057185 0.000140162 -0.000115909 34 1 0.000042006 0.000033701 -0.000082031 35 1 0.000045420 -0.000010999 0.000089155 36 1 -0.000011631 -0.000044400 0.000021723 37 1 -0.000027456 0.000057695 -0.000113273 38 1 -0.000054090 0.000108458 0.000093202 39 1 0.000020446 -0.000005865 -0.000072774 40 1 0.000025452 -0.000020460 -0.000066923 41 1 -0.000012214 -0.000056226 0.000086366 42 1 -0.000046618 -0.000318281 0.000083758 43 1 0.000043046 0.000084105 -0.000163670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813830 RMS 0.000482807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902076 RMS 0.000320576 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -9.68D-06 DEPred=-1.05D-04 R= 9.22D-02 Trust test= 9.22D-02 RLast= 7.07D-02 DXMaxT set to 9.14D-02 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00307 0.00916 0.01106 0.01205 0.01218 Eigenvalues --- 0.01295 0.01471 0.01629 0.01666 0.01716 Eigenvalues --- 0.01785 0.01841 0.01872 0.02003 0.02076 Eigenvalues --- 0.02095 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02194 0.02225 0.02225 0.02250 0.02255 Eigenvalues --- 0.02256 0.02259 0.02281 0.02297 0.02343 Eigenvalues --- 0.02359 0.02497 0.02516 0.02549 0.02627 Eigenvalues --- 0.03238 0.04554 0.05497 0.06229 0.06898 Eigenvalues --- 0.07384 0.08004 0.09203 0.11532 0.12685 Eigenvalues --- 0.15695 0.15986 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16017 0.16035 Eigenvalues --- 0.16184 0.17174 0.19040 0.21832 0.22060 Eigenvalues --- 0.22222 0.22987 0.23452 0.23492 0.23600 Eigenvalues --- 0.23778 0.23941 0.24363 0.24884 0.24927 Eigenvalues --- 0.24964 0.24995 0.24999 0.25622 0.25790 Eigenvalues --- 0.27356 0.27704 0.28140 0.29206 0.33876 Eigenvalues --- 0.34714 0.34879 0.35439 0.35532 0.35769 Eigenvalues --- 0.35831 0.35880 0.35911 0.35946 0.35979 Eigenvalues --- 0.36030 0.36301 0.36321 0.36421 0.37480 Eigenvalues --- 0.40098 0.41269 0.42149 0.42914 0.43005 Eigenvalues --- 0.43773 0.43974 0.44780 0.46090 0.46177 Eigenvalues --- 0.46593 0.47020 0.47289 0.47317 0.48712 Eigenvalues --- 0.49008 0.50340 0.51910 0.52213 0.53199 Eigenvalues --- 0.53755 0.54252 0.54857 0.56562 0.57146 Eigenvalues --- 0.60013 0.64035 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.59340643D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64260 0.23713 0.12027 Iteration 1 RMS(Cart)= 0.01289450 RMS(Int)= 0.00011214 Iteration 2 RMS(Cart)= 0.00013377 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33707 0.00014 -0.00057 0.00167 0.00110 3.33816 R2 3.16929 0.00009 0.00049 0.00020 0.00069 3.16998 R3 2.55001 -0.00041 -0.00008 -0.00072 -0.00080 2.54922 R4 2.60290 -0.00016 -0.00200 0.00205 0.00005 2.60295 R5 1.82400 -0.00031 -0.00048 0.00061 0.00013 1.82413 R6 2.65723 0.00068 -0.00009 0.00148 0.00139 2.65862 R7 2.56427 0.00025 0.00028 -0.00022 0.00006 2.56433 R8 2.49119 -0.00072 -0.00016 -0.00007 -0.00023 2.49096 R9 2.55383 -0.00024 -0.00028 0.00072 0.00044 2.55427 R10 2.48939 -0.00025 -0.00013 -0.00003 -0.00015 2.48924 R11 2.53910 0.00043 -0.00002 0.00034 0.00032 2.53942 R12 2.71981 -0.00010 0.00021 -0.00050 -0.00028 2.71952 R13 2.53361 -0.00044 -0.00071 0.00028 -0.00043 2.53317 R14 2.51904 0.00001 0.00120 -0.00151 -0.00032 2.51872 R15 2.18999 0.00018 0.00012 -0.00013 -0.00001 2.18998 R16 2.03617 -0.00016 -0.00021 0.00022 0.00002 2.03619 R17 2.03360 -0.00018 -0.00022 0.00015 -0.00006 2.03354 R18 2.92104 0.00017 0.00003 -0.00014 -0.00011 2.92093 R19 2.04728 -0.00030 -0.00028 0.00022 -0.00006 2.04722 R20 2.05635 -0.00012 -0.00024 0.00019 -0.00004 2.05631 R21 2.93984 0.00058 0.00310 -0.00335 -0.00025 2.93959 R22 2.78214 -0.00042 -0.00147 0.00168 0.00021 2.78235 R23 2.63563 -0.00025 -0.00041 0.00030 -0.00011 2.63553 R24 2.62631 0.00093 0.00061 0.00016 0.00078 2.62709 R25 2.61277 -0.00002 -0.00015 0.00032 0.00017 2.61295 R26 2.03946 -0.00003 -0.00015 0.00026 0.00011 2.03957 R27 2.62890 0.00060 0.00080 -0.00012 0.00067 2.62958 R28 2.61797 -0.00057 -0.00108 0.00024 -0.00084 2.61712 R29 2.05265 -0.00009 -0.00020 0.00013 -0.00008 2.05257 R30 2.58315 -0.00070 -0.00062 -0.00020 -0.00082 2.58233 R31 2.60307 -0.00069 0.00065 -0.00144 -0.00078 2.60229 R32 2.04249 -0.00004 -0.00009 0.00001 -0.00008 2.04241 R33 2.65249 -0.00012 -0.00104 0.00084 -0.00020 2.65230 R34 2.03634 -0.00011 -0.00013 0.00004 -0.00010 2.03625 R35 2.77278 0.00018 0.00019 -0.00005 0.00014 2.77292 R36 2.63985 0.00020 0.00023 -0.00018 0.00005 2.63990 R37 2.64129 0.00027 0.00003 0.00038 0.00041 2.64170 R38 2.61273 -0.00030 -0.00005 -0.00036 -0.00040 2.61233 R39 2.04156 -0.00013 -0.00024 0.00026 0.00002 2.04158 R40 2.64018 0.00014 0.00013 0.00010 0.00023 2.64041 R41 2.04071 -0.00006 -0.00015 0.00019 0.00004 2.04075 R42 2.64193 0.00019 0.00010 0.00003 0.00012 2.64205 R43 2.69923 -0.00021 -0.00023 0.00003 -0.00019 2.69904 R44 2.61079 -0.00030 -0.00006 -0.00030 -0.00036 2.61043 R45 2.04097 -0.00003 -0.00015 0.00023 0.00009 2.04106 R46 2.04057 -0.00010 -0.00013 0.00005 -0.00008 2.04049 A1 1.55421 -0.00046 -0.00012 -0.00103 -0.00115 1.55306 A2 1.90725 0.00012 0.00104 -0.00139 -0.00035 1.90690 A3 1.78974 -0.00036 -0.00111 0.00202 0.00091 1.79065 A4 1.78640 -0.00062 -0.00131 0.00213 0.00083 1.78723 A5 1.91525 0.00031 0.00076 -0.00125 -0.00049 1.91476 A6 2.10865 -0.00057 -0.00041 -0.00002 -0.00043 2.10822 A7 2.25264 0.00027 -0.00056 0.00167 0.00112 2.25376 A8 1.95805 -0.00041 -0.00034 -0.00063 -0.00097 1.95708 A9 2.00887 0.00065 0.00146 -0.00243 -0.00097 2.00790 A10 2.15153 -0.00028 -0.00071 0.00126 0.00054 2.15208 A11 2.12276 -0.00037 -0.00075 0.00115 0.00040 2.12316 A12 1.92438 0.00002 0.00020 -0.00046 -0.00026 1.92412 A13 2.21954 -0.00005 -0.00003 0.00026 0.00023 2.21977 A14 2.13926 0.00002 -0.00017 0.00020 0.00003 2.13929 A15 1.93064 -0.00004 0.00025 -0.00052 -0.00026 1.93037 A16 1.87837 0.00000 -0.00007 0.00016 0.00009 1.87846 A17 1.91696 -0.00001 -0.00022 0.00081 0.00059 1.91755 A18 1.92884 -0.00005 0.00072 -0.00183 -0.00111 1.92773 A19 1.88697 0.00014 -0.00001 0.00068 0.00067 1.88764 A20 1.92237 -0.00005 -0.00069 0.00071 0.00002 1.92239 A21 1.83238 -0.00002 -0.00059 0.00080 0.00021 1.83259 A22 1.95157 0.00027 -0.00004 0.00044 0.00039 1.95197 A23 1.96263 -0.00057 -0.00030 -0.00270 -0.00300 1.95963 A24 1.91935 0.00011 0.00003 0.00074 0.00078 1.92013 A25 1.95003 0.00019 0.00101 -0.00055 0.00046 1.95049 A26 1.84978 0.00002 -0.00007 0.00126 0.00119 1.85097 A27 2.09273 -0.00007 -0.00151 0.00168 0.00017 2.09289 A28 2.12508 0.00023 0.00098 -0.00120 -0.00022 2.12487 A29 2.06252 -0.00016 0.00050 -0.00056 -0.00005 2.06247 A30 2.06408 0.00016 0.00091 -0.00063 0.00029 2.06437 A31 2.14108 -0.00005 -0.00107 0.00106 -0.00001 2.14107 A32 2.07653 -0.00012 0.00022 -0.00060 -0.00039 2.07614 A33 2.06219 -0.00009 -0.00011 0.00017 0.00006 2.06225 A34 2.08776 0.00015 0.00078 -0.00082 -0.00005 2.08772 A35 2.13221 -0.00006 -0.00073 0.00083 0.00010 2.13231 A36 2.08863 -0.00033 -0.00142 0.00021 -0.00121 2.08742 A37 2.05404 0.00020 0.00074 0.00007 0.00082 2.05486 A38 2.13961 0.00013 0.00062 -0.00018 0.00044 2.14005 A39 2.05096 0.00068 0.00318 -0.00119 0.00199 2.05295 A40 2.03278 0.00054 0.00226 -0.00144 0.00082 2.03361 A41 2.08589 -0.00024 0.00029 0.00005 0.00034 2.08624 A42 2.16362 -0.00030 -0.00264 0.00155 -0.00109 2.16253 A43 2.22880 -0.00105 0.00005 -0.00231 -0.00226 2.22654 A44 2.04068 0.00056 0.00040 0.00100 0.00140 2.04208 A45 2.01364 0.00050 -0.00044 0.00131 0.00087 2.01450 A46 1.96705 0.00058 0.00044 0.00075 0.00119 1.96824 A47 2.19442 -0.00084 -0.00049 -0.00093 -0.00141 2.19301 A48 2.12041 0.00026 0.00000 0.00017 0.00017 2.12058 A49 1.95217 0.00018 0.00005 0.00031 0.00037 1.95254 A50 2.10122 -0.00014 -0.00064 0.00061 -0.00003 2.10119 A51 2.22975 -0.00004 0.00059 -0.00091 -0.00031 2.22943 A52 1.99324 0.00011 -0.00003 0.00063 0.00060 1.99384 A53 2.10165 -0.00006 -0.00024 -0.00013 -0.00037 2.10129 A54 2.18827 -0.00005 0.00026 -0.00050 -0.00024 2.18802 A55 2.12093 -0.00009 -0.00034 0.00022 -0.00012 2.12080 A56 2.07868 0.00006 0.00026 -0.00011 0.00015 2.07883 A57 2.08358 0.00002 0.00008 -0.00010 -0.00003 2.08355 A58 2.10325 0.00006 0.00001 0.00009 0.00010 2.10335 A59 2.10756 0.00006 0.00009 -0.00004 0.00005 2.10762 A60 2.07235 -0.00012 -0.00010 -0.00005 -0.00015 2.07220 A61 2.08879 -0.00013 -0.00025 0.00022 -0.00004 2.08876 A62 2.10016 0.00001 -0.00011 0.00007 -0.00004 2.10012 A63 2.09423 0.00012 0.00036 -0.00029 0.00007 2.09430 A64 2.09853 0.00012 0.00036 -0.00038 -0.00002 2.09852 A65 2.09228 -0.00068 -0.00041 -0.00022 -0.00063 2.09166 A66 2.09237 0.00056 0.00005 0.00060 0.00065 2.09301 A67 2.08795 -0.00001 -0.00023 0.00032 0.00009 2.08804 A68 2.09363 0.00007 0.00038 -0.00040 -0.00001 2.09362 A69 2.10160 -0.00006 -0.00015 0.00008 -0.00007 2.10152 A70 2.10425 -0.00008 0.00004 -0.00015 -0.00010 2.10415 A71 2.07934 0.00005 0.00027 -0.00039 -0.00012 2.07921 A72 2.09960 0.00003 -0.00031 0.00054 0.00023 2.09982 A73 3.10843 0.00290 0.01774 0.02165 0.03939 3.14782 A74 3.14117 0.00001 0.00019 -0.00035 -0.00016 3.14101 D1 -0.01004 0.00022 0.00169 0.00224 0.00393 -0.00611 D2 3.07714 0.00015 0.00082 0.00190 0.00272 3.07986 D3 0.00697 -0.00024 -0.00197 -0.00210 -0.00407 0.00290 D4 3.13878 -0.00008 -0.00097 -0.00054 -0.00150 3.13728 D5 -2.85443 -0.00014 -0.00494 0.00652 0.00158 -2.85285 D6 -0.77382 0.00012 -0.00528 0.00814 0.00285 -0.77097 D7 1.30490 -0.00005 -0.00562 0.00820 0.00259 1.30749 D8 0.00151 0.00013 -0.00008 0.00289 0.00281 0.00431 D9 3.13698 -0.00000 0.00027 -0.00110 -0.00082 3.13615 D10 -0.01056 -0.00007 -0.00009 -0.00118 -0.00127 -0.01183 D11 3.13277 -0.00001 0.00092 -0.00166 -0.00074 3.13203 D12 -0.01404 0.00008 -0.00026 0.00234 0.00208 -0.01196 D13 -3.04275 -0.00001 0.00150 -0.00120 0.00029 -3.04245 D14 0.00778 -0.00013 0.00021 -0.00328 -0.00307 0.00471 D15 -3.12780 0.00000 -0.00014 0.00063 0.00050 -3.12731 D16 0.01625 -0.00000 0.00024 -0.00076 -0.00051 0.01574 D17 -3.12698 -0.00005 -0.00072 -0.00030 -0.00101 -3.12799 D18 3.03292 0.00002 -0.00167 0.00299 0.00132 3.03424 D19 -0.11032 -0.00003 -0.00263 0.00345 0.00082 -0.10949 D20 1.76109 -0.00005 -0.00108 0.00066 -0.00042 1.76067 D21 -0.34765 0.00004 -0.00206 0.00310 0.00103 -0.34661 D22 -2.44053 0.00010 -0.00106 0.00168 0.00062 -2.43991 D23 -1.24351 -0.00014 0.00095 -0.00340 -0.00245 -1.24596 D24 2.93094 -0.00005 -0.00004 -0.00096 -0.00100 2.92994 D25 0.83806 0.00001 0.00096 -0.00237 -0.00141 0.83665 D26 0.01036 -0.00014 -0.00091 -0.00173 -0.00264 0.00771 D27 -3.07944 -0.00004 -0.00006 -0.00137 -0.00143 -3.08087 D28 -0.00506 -0.00004 -0.00062 0.00012 -0.00050 -0.00556 D29 -3.13851 0.00004 0.00036 0.00015 0.00051 -3.13800 D30 1.19837 0.00044 0.00301 0.01323 0.01623 1.21460 D31 -0.90370 0.00007 0.00338 0.01185 0.01524 -0.88846 D32 -2.95275 -0.00014 0.00283 0.01015 0.01298 -2.93977 D33 -3.00635 0.00039 0.00354 0.01193 0.01547 -2.99089 D34 1.17476 0.00002 0.00392 0.01055 0.01447 1.18923 D35 -0.87429 -0.00020 0.00336 0.00885 0.01221 -0.86207 D36 -0.90122 0.00039 0.00312 0.01212 0.01525 -0.88597 D37 -3.00329 0.00001 0.00350 0.01075 0.01425 -2.98904 D38 1.23085 -0.00020 0.00295 0.00905 0.01199 1.24284 D39 -0.05019 -0.00042 0.00228 -0.01206 -0.00978 -0.05997 D40 -3.10914 -0.00044 0.00254 -0.01086 -0.00833 -3.11747 D41 1.97827 -0.00020 0.00155 -0.01034 -0.00879 1.96947 D42 -1.08068 -0.00023 0.00180 -0.00914 -0.00734 -1.08803 D43 -2.19448 0.00010 0.00273 -0.00984 -0.00711 -2.20158 D44 1.02976 0.00008 0.00299 -0.00864 -0.00565 1.02410 D45 0.09739 -0.00012 -0.00050 0.00018 -0.00032 0.09707 D46 -3.03092 -0.00012 -0.00071 -0.00006 -0.00077 -3.03169 D47 -1.95805 0.00015 -0.00023 0.00133 0.00110 -1.95695 D48 1.19683 0.00015 -0.00044 0.00109 0.00065 1.19749 D49 2.23465 -0.00011 -0.00079 -0.00005 -0.00084 2.23381 D50 -0.89365 -0.00011 -0.00100 -0.00029 -0.00129 -0.89494 D51 -3.08838 -0.00000 -0.00004 0.00055 0.00052 -3.08786 D52 -0.00627 -0.00006 0.00110 -0.00275 -0.00165 -0.00792 D53 -0.02649 0.00004 -0.00026 -0.00063 -0.00089 -0.02738 D54 3.05562 -0.00002 0.00088 -0.00394 -0.00306 3.05256 D55 0.04169 -0.00014 0.00306 -0.00626 -0.00321 0.03849 D56 3.13765 -0.00001 0.00091 -0.00215 -0.00123 3.13641 D57 -3.01864 -0.00017 0.00340 -0.00519 -0.00179 -3.02043 D58 0.07732 -0.00004 0.00126 -0.00108 0.00018 0.07750 D59 3.13668 -0.00005 -0.00022 -0.00157 -0.00179 3.13489 D60 -0.05370 -0.00001 -0.00156 0.00260 0.00105 -0.05265 D61 0.05232 0.00001 -0.00127 0.00155 0.00029 0.05260 D62 -3.13806 0.00005 -0.00261 0.00573 0.00313 -3.13494 D63 -3.10317 0.00001 0.00081 0.00147 0.00229 -3.10088 D64 0.08294 0.00004 0.00217 -0.00111 0.00106 0.08400 D65 0.08790 -0.00002 0.00220 -0.00279 -0.00059 0.08731 D66 -3.00918 0.00001 0.00355 -0.00537 -0.00182 -3.01099 D67 -0.03809 0.00003 -0.00111 0.00101 -0.00011 -0.03820 D68 3.05672 -0.00001 -0.00254 0.00373 0.00119 3.05791 D69 3.05050 0.00016 -0.00273 0.00509 0.00236 3.05286 D70 -0.04414 0.00001 -0.00058 0.00090 0.00032 -0.04382 D71 0.09326 -0.00002 0.00133 -0.00281 -0.00148 0.09178 D72 -3.10720 -0.00009 0.00040 -0.00316 -0.00276 -3.10996 D73 -3.06145 -0.00002 0.00155 -0.00258 -0.00103 -3.06248 D74 0.02128 -0.00009 0.00061 -0.00293 -0.00231 0.01896 D75 -0.00276 0.00022 0.00195 0.00163 0.00358 0.00082 D76 3.13023 0.00014 0.00091 0.00160 0.00250 3.13273 D77 -3.13367 0.00005 0.00086 -0.00009 0.00077 -3.13291 D78 -0.00069 -0.00004 -0.00018 -0.00012 -0.00030 -0.00099 D79 -3.06652 -0.00007 0.00112 -0.00319 -0.00207 -3.06859 D80 0.07540 -0.00006 0.00119 -0.00314 -0.00195 0.07345 D81 0.08418 0.00001 0.00222 -0.00316 -0.00095 0.08323 D82 -3.05708 0.00003 0.00229 -0.00311 -0.00082 -3.05791 D83 -3.13857 0.00000 0.00001 -0.00004 -0.00003 -3.13860 D84 0.00918 -0.00000 -0.00001 -0.00002 -0.00003 0.00915 D85 0.00269 -0.00001 -0.00006 -0.00009 -0.00015 0.00254 D86 -3.13275 -0.00001 -0.00008 -0.00007 -0.00015 -3.13290 D87 3.13876 -0.00000 0.00002 -0.00001 0.00002 3.13878 D88 -0.00119 -0.00001 0.00007 -0.00023 -0.00016 -0.00135 D89 -0.00250 0.00001 0.00009 0.00005 0.00014 -0.00237 D90 3.14073 0.00001 0.00014 -0.00018 -0.00004 3.14069 D91 -0.00093 0.00000 -0.00002 0.00009 0.00007 -0.00086 D92 -3.14064 -0.00000 -0.00003 0.00008 0.00005 -3.14059 D93 3.13462 0.00001 0.00001 0.00006 0.00007 3.13469 D94 -0.00508 0.00000 -0.00001 0.00005 0.00004 -0.00504 D95 -0.00103 0.00000 0.00006 -0.00004 0.00003 -0.00101 D96 3.14129 -0.00001 0.00002 -0.00010 -0.00008 3.14122 D97 3.13868 0.00001 0.00008 -0.00003 0.00005 3.13873 D98 -0.00218 -0.00000 0.00004 -0.00009 -0.00005 -0.00223 D99 0.00122 -0.00000 -0.00003 -0.00001 -0.00004 0.00117 D100 -3.14126 -0.00000 -0.00008 0.00007 -0.00000 -3.14127 D101 -3.14111 0.00000 0.00001 0.00005 0.00006 -3.14105 D102 -0.00041 0.00000 -0.00003 0.00014 0.00010 -0.00030 D103 0.00057 -0.00000 -0.00005 0.00001 -0.00004 0.00053 D104 3.14050 0.00000 -0.00009 0.00023 0.00014 3.14064 D105 -3.14013 -0.00000 -0.00000 -0.00008 -0.00008 -3.14021 D106 -0.00020 0.00000 -0.00005 0.00015 0.00010 -0.00010 Item Value Threshold Converged? Maximum Force 0.002902 0.000002 NO RMS Force 0.000321 0.000001 NO Maximum Displacement 0.072221 0.000006 NO RMS Displacement 0.012900 0.000004 NO Predicted change in Energy=-7.962601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230565 5.339775 7.761879 2 9 0 -0.221396 7.374167 1.444882 3 9 0 3.016637 10.089896 4.849250 4 8 0 2.764593 5.892259 5.087367 5 1 0 1.820233 5.702957 5.023117 6 7 0 4.875481 6.233696 1.518772 7 7 0 4.825270 8.234395 2.560207 8 7 0 4.707194 7.228657 3.455494 9 7 0 1.907957 7.714486 8.765446 10 7 0 -0.144490 9.182634 15.914800 11 6 0 4.926367 7.585984 1.418068 12 6 0 4.727669 6.047334 2.815291 13 6 0 4.448123 7.504875 4.843884 14 6 0 2.954139 7.283686 5.172880 15 6 0 2.065077 8.052526 4.153944 16 6 0 1.268933 7.345426 3.253254 17 6 0 0.541708 8.060961 2.319954 18 6 0 0.534041 9.452227 2.294845 19 6 0 1.354042 10.156569 3.160588 20 6 0 2.110100 9.437562 4.043062 21 6 0 2.603425 7.814240 6.500788 22 6 0 2.238699 7.100579 7.620605 23 6 0 1.788533 5.500855 9.372036 24 6 0 1.659198 6.847299 9.746564 25 6 0 1.275208 7.324827 11.079859 26 6 0 1.093098 6.442101 12.147179 27 6 0 0.727779 6.914254 13.394016 28 6 0 0.540592 8.285395 13.586942 29 6 0 0.722632 9.177033 12.525544 30 6 0 1.087515 8.695054 11.283463 31 6 0 0.162684 8.777040 14.873573 32 1 0 5.049346 8.105361 0.482044 33 1 0 4.635137 5.107314 3.330843 34 1 0 1.242378 6.266936 3.221188 35 1 0 -0.156149 9.941705 1.613796 36 1 0 2.619992 8.888303 6.620120 37 1 0 1.632401 4.628073 9.984373 38 1 0 1.240041 5.379754 12.016787 39 1 0 0.588702 6.229285 14.217239 40 1 0 0.577021 10.236075 12.679823 41 1 0 1.230163 9.373821 10.455907 42 1 0 4.728646 8.534312 5.031478 43 1 0 5.035717 6.836313 5.469851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074978 0.000000 3 F 5.627163 5.426764 0.000000 4 O 2.782703 4.937599 4.211933 0.000000 5 H 2.793043 4.445780 4.550478 0.965287 0.000000 6 N 6.838937 5.223436 5.423806 4.160205 4.679386 7 N 6.493745 5.239540 3.457421 4.014790 4.637279 8 N 5.314745 5.324917 3.603779 2.867520 3.622119 9 N 2.598167 7.631554 4.712571 4.193161 4.249585 10 N 9.320867 14.582695 11.543926 11.684290 11.601597 11 C 7.249603 5.152189 4.657215 4.583201 5.117640 12 C 5.586135 5.303938 4.838071 3.006668 3.666917 13 C 4.256750 5.777085 2.954914 2.343947 3.191370 14 C 3.317418 4.897977 2.825501 1.406879 1.951122 15 C 4.517035 3.609313 2.353676 2.455068 2.517119 16 C 5.027432 2.343526 3.624057 2.777169 2.476702 17 C 6.314400 1.348987 4.079116 4.159695 3.808136 18 C 7.048327 2.368850 3.618687 5.044494 4.811942 19 C 6.718755 3.628692 2.370707 4.887379 4.849846 20 C 5.534977 4.055122 1.377421 3.753413 3.871926 21 C 2.802205 5.808224 2.841994 2.391180 2.693403 22 C 1.766481 6.653306 4.149893 2.855503 2.979162 23 C 1.677482 8.389809 6.559201 4.411834 4.353728 24 C 2.556963 8.528315 6.028330 4.882838 4.862757 25 C 3.982729 9.750643 7.035529 6.338807 6.293778 26 C 4.662596 10.822929 8.382492 7.275792 7.199119 27 C 6.038072 11.995593 9.398754 8.613564 8.528344 28 C 6.742703 12.200024 9.259281 9.105825 9.035794 29 C 6.300072 11.265993 8.063576 8.383664 8.340285 30 C 4.996600 10.012775 6.860480 7.004274 6.977210 31 C 8.164993 13.507232 10.505031 10.529089 10.451266 32 H 8.281908 5.407626 5.209873 5.597046 6.067954 33 H 5.046790 5.681672 5.454468 2.683366 3.338004 34 H 4.738567 2.554184 4.518141 2.437242 1.974573 35 H 8.041958 2.573915 4.533949 6.082306 5.787620 36 H 3.747975 6.095013 2.176495 3.368460 3.651913 37 H 2.409108 9.159722 7.623457 5.182730 5.079835 38 H 4.368864 10.857194 8.758728 7.113633 7.025134 39 H 6.720016 12.849129 10.419136 9.391626 9.291156 40 H 7.134012 11.621183 8.203107 9.016629 8.984425 41 H 4.952990 9.343672 5.927803 6.580043 6.583209 42 H 4.888821 6.221939 2.320350 3.292579 4.059004 43 H 3.919426 6.642808 3.879128 2.489084 3.438518 6 7 8 9 10 6 N 0.000000 7 N 2.256082 0.000000 8 N 2.183841 1.351663 0.000000 9 N 7.969518 6.876482 6.022237 0.000000 10 N 15.528747 14.280856 13.512630 7.581640 0.000000 11 C 1.356987 1.317247 2.080102 7.944260 15.440794 12 C 1.318158 2.204048 1.343802 6.792239 14.323588 13 C 3.585373 2.426854 1.439110 4.677075 12.102568 14 C 4.259875 3.351275 2.454719 3.766512 11.340033 15 C 4.260357 3.192451 2.854361 4.626544 12.019862 16 C 4.153500 3.730699 3.446183 5.561368 12.871979 17 C 4.770993 4.293798 4.396982 6.597806 13.658289 18 C 5.459792 4.468577 4.868940 6.839303 13.639511 19 C 5.521325 4.013058 4.461308 6.138813 12.878823 20 C 4.927893 3.319430 3.459681 5.030980 12.086618 21 C 5.699196 4.543270 3.747341 2.371139 9.901877 22 C 6.703467 5.795129 4.843348 1.340497 8.877399 23 C 8.469950 7.943238 6.819776 2.298342 7.752408 24 C 8.855368 7.974446 7.000948 1.332850 6.837705 25 C 10.274576 9.274413 8.361741 2.430785 5.370628 26 C 11.283301 10.442771 9.445938 3.703927 4.820489 27 C 12.597143 11.657771 10.710219 4.843228 3.501536 28 C 12.986203 11.830045 11.005612 5.044051 2.587141 29 C 12.126765 10.817955 10.096470 4.205042 3.498426 30 C 10.759004 9.501485 8.748114 2.824013 4.817141 31 C 14.388529 13.177753 12.386387 6.440825 1.158885 32 H 2.146664 2.094188 3.118828 8.867686 16.318898 33 H 2.147115 3.226247 2.126224 6.615872 14.064460 34 H 4.012326 4.140641 3.603437 5.768639 13.097805 35 H 6.251053 5.350247 5.865543 7.769629 14.321139 36 H 6.177210 4.666234 4.138320 2.547011 9.701550 37 H 9.206628 8.849758 7.670961 3.329814 7.685787 38 H 11.142440 10.508556 9.419943 4.058116 5.619015 39 H 13.402521 12.564051 11.566152 5.802440 3.484473 40 H 12.612092 11.156208 10.544721 4.842742 3.477843 41 H 10.149931 8.750152 8.105384 2.463830 5.632561 42 H 4.201607 2.491278 2.046685 4.750886 11.942131 43 H 3.999981 3.234958 2.078339 4.627636 11.892717 11 12 13 14 15 11 C 0.000000 12 C 2.087859 0.000000 13 C 3.459987 2.513515 0.000000 14 C 4.252021 3.198781 1.545688 0.000000 15 C 3.986183 3.591961 2.540640 1.555564 0.000000 16 C 4.099097 3.720177 3.558480 2.555131 1.394661 17 C 4.501581 4.671437 4.683965 3.816171 2.384165 18 C 4.852229 5.426848 5.060615 4.340798 2.785584 19 C 4.733475 5.327889 4.408889 3.855267 2.432965 20 C 4.272036 4.455641 3.137347 2.574505 1.390197 21 C 5.593049 4.606219 2.498789 1.472354 2.419561 22 C 6.777215 5.513197 3.571441 2.556705 3.599179 23 C 8.801101 7.206114 5.620825 4.708507 5.815152 24 C 8.976853 7.622205 5.678625 4.773457 5.735392 25 C 10.331959 9.047352 6.999086 6.141084 7.008691 26 C 11.450600 10.022479 8.107022 7.267227 8.211578 27 C 12.708371 11.342843 9.343155 8.525270 9.405475 28 C 12.953984 11.771534 9.608282 8.810509 9.558229 29 C 11.982439 10.960126 8.699615 7.913663 8.552799 30 C 10.643911 9.590156 7.360598 6.543353 7.224854 31 C 14.323474 13.179247 10.980804 10.204204 10.911209 32 H 1.077505 3.127777 4.443838 5.202786 4.731966 33 H 3.144412 1.076102 2.841226 3.309902 3.994619 34 H 4.308469 3.515713 3.800321 2.788012 2.176051 35 H 5.605328 6.360927 6.129513 5.422733 3.867194 36 H 5.837529 5.195203 2.900164 2.186539 2.662420 37 H 9.642667 7.936670 6.529082 5.652410 6.775544 38 H 11.436315 9.862898 8.139931 7.307678 8.345580 39 H 13.582148 12.131306 10.216754 9.407842 10.333141 40 H 12.359892 11.492712 9.156792 8.409607 8.925963 41 H 9.926772 9.037537 6.733723 5.937266 6.492892 42 H 3.741009 3.331148 1.083340 2.175532 2.845486 43 H 4.122003 2.786408 1.088153 2.149722 3.469221 16 17 18 19 20 16 C 0.000000 17 C 1.382713 0.000000 18 C 2.428420 1.391513 0.000000 19 C 2.813957 2.399608 1.384922 0.000000 20 C 2.389225 2.706286 2.353814 1.366512 0.000000 21 C 3.542193 4.668075 4.965411 4.266662 2.986463 22 C 4.480419 5.647922 6.066286 5.478453 4.275143 23 C 6.411858 7.605300 8.202056 7.774738 6.633177 24 C 6.524072 7.607648 7.973691 7.376956 6.280344 25 C 7.826635 8.821330 9.069269 8.410698 7.394404 26 C 8.941410 9.974923 10.317068 9.727496 8.699643 27 C 10.164340 11.134829 11.387293 10.753040 9.783570 28 C 10.401882 11.269224 11.352225 10.624117 9.740457 29 C 9.467238 10.268030 10.236138 9.437191 8.599154 30 C 8.144856 9.002471 9.037417 8.257613 7.349858 31 C 11.760320 12.579738 12.602309 11.853964 11.024006 32 H 4.748540 4.868129 5.048592 5.003731 4.805703 33 H 4.043081 5.148018 6.063873 6.024081 5.063015 34 H 1.079293 2.126426 3.392039 3.891707 3.388405 35 H 3.385165 2.126702 1.086176 2.172419 3.360264 36 H 3.942286 4.847183 4.834998 3.896086 2.683822 37 H 7.268018 8.468628 9.143725 8.786683 7.658888 38 H 8.981326 10.084896 10.564073 10.062963 8.989055 39 H 11.041624 12.037552 12.350459 11.758352 10.775972 40 H 9.884068 10.585805 10.414607 9.551227 8.808042 41 H 7.482921 8.269904 8.191072 7.338237 6.473247 42 H 4.067573 5.010676 5.091802 4.185678 2.941022 43 H 4.400132 5.622965 6.098259 5.469144 4.166709 21 22 23 24 25 21 C 0.000000 22 C 1.377072 0.000000 23 C 3.776224 2.414389 0.000000 24 C 3.515907 2.218034 1.403534 0.000000 25 C 4.792868 3.597922 2.550889 1.467364 0.000000 26 C 6.003798 4.715492 3.011808 2.499521 1.396975 27 C 7.200321 5.970751 4.393087 3.765093 2.413207 28 C 7.395326 6.315420 5.203504 4.250636 2.783490 29 C 6.456956 5.537919 4.959339 3.745337 2.413713 30 C 5.093899 4.157416 3.787861 2.470442 1.397929 31 C 8.774266 7.728254 6.606337 5.678880 4.211757 32 H 6.503273 7.737466 9.820810 9.945208 11.276837 33 H 4.637224 5.302648 6.689846 7.283216 8.732339 34 H 3.873290 4.587209 6.222387 6.564381 7.929624 35 H 6.002003 7.063218 9.148400 8.888911 9.924877 36 H 1.080799 2.083822 4.442879 3.855318 4.913469 37 H 4.819742 3.473943 1.077535 2.232092 2.932603 38 H 6.181568 4.825450 2.703741 2.735561 2.159254 39 H 8.131102 6.855452 5.044422 4.638409 3.393325 40 H 6.939170 6.179660 5.901824 4.610740 3.394512 41 H 4.467786 3.771433 4.060347 2.659051 2.142364 42 H 2.682152 3.867688 6.056944 5.873633 7.069088 43 H 2.816951 3.538205 5.249257 5.448970 6.771430 26 27 28 29 30 26 C 0.000000 27 C 1.382385 0.000000 28 C 2.403313 1.397243 0.000000 29 C 2.785724 2.423724 1.398114 0.000000 30 C 2.412848 2.784797 2.402699 1.381379 0.000000 31 C 3.708212 2.445076 1.428268 2.446789 3.708224 32 H 12.429550 13.667981 13.860001 12.841917 11.520178 33 H 9.594554 10.945315 11.491434 10.789478 9.418156 34 H 8.928958 10.206384 10.583740 9.762677 8.421403 35 H 11.169601 12.195096 12.107231 10.973752 9.828697 36 H 6.234075 7.304999 7.295479 6.209459 4.912495 37 H 2.873895 4.203644 5.248481 5.289448 4.304053 38 H 1.080359 2.124585 3.375998 3.865989 3.398859 39 H 2.141228 1.079918 2.151088 3.401322 3.864696 40 H 3.865784 3.401072 2.151591 1.080081 2.141301 41 H 3.387355 3.864498 3.385788 2.140026 1.079779 42 H 8.260010 9.410822 9.528784 8.521870 7.236781 43 H 7.764429 9.019800 9.391121 8.594445 7.269203 31 32 33 34 35 31 C 0.000000 32 H 15.213374 0.000000 33 H 12.911404 4.156382 0.000000 34 H 11.968478 5.037432 3.587139 0.000000 35 H 13.314646 5.634732 7.019688 4.247765 0.000000 36 H 8.612214 6.647611 5.401484 4.508007 5.820643 37 H 6.578622 10.679949 7.315433 6.969840 10.074728 38 H 4.567656 12.449500 9.329872 8.840230 11.444779 39 H 2.665206 14.562713 11.668165 11.015528 13.159926 40 H 2.667020 13.165389 11.409466 10.279229 11.094194 41 H 4.583823 10.755143 8.975715 7.873630 8.968125 42 H 10.852363 4.580851 3.826907 4.535660 6.125564 43 H 10.767677 5.146736 2.779434 4.446358 7.174127 36 37 38 39 40 36 H 0.000000 37 H 5.517527 0.000000 38 H 6.583176 2.202198 0.000000 39 H 8.301370 4.644388 2.447026 0.000000 40 H 6.535306 6.311019 4.946015 4.291638 0.000000 41 H 4.108602 4.786049 4.288242 4.944411 2.473031 42 H 2.663741 7.026850 8.421173 10.335884 8.867310 43 H 3.371870 6.069579 7.706562 9.831644 9.133567 41 42 43 41 H 0.000000 42 H 6.509116 0.000000 43 H 6.766235 1.780355 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3347104 0.0585057 0.0557017 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.3243146839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2891273586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.013934 -0.009511 0.007262 Rot= 1.000000 0.000250 -0.000012 -0.000506 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2316 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2106 1785. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80589827 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000096613 -0.000099826 0.000031740 2 9 0.000038885 -0.000049776 0.000153135 3 9 -0.000117722 0.000023321 -0.000328775 4 8 -0.000340373 -0.000453912 0.000215784 5 1 0.000289404 0.000015818 -0.000072830 6 7 -0.000162025 -0.000790177 -0.000111811 7 7 -0.000125840 0.000843811 0.000311990 8 7 0.000208836 0.000147290 -0.000841620 9 7 0.000050453 0.000060951 -0.000406030 10 7 -0.000028803 -0.000162033 0.000235416 11 6 0.000080087 -0.000435948 0.001288138 12 6 0.000027457 0.000031424 -0.000585689 13 6 0.000084808 0.000085743 -0.000013857 14 6 0.000060604 0.000645621 0.000027864 15 6 -0.000460172 -0.000381402 -0.000413454 16 6 0.000126082 0.000246692 0.000074880 17 6 0.000012094 -0.000399482 -0.000230114 18 6 0.000124807 0.000731272 -0.000030062 19 6 0.000089990 -0.000696391 0.000162175 20 6 -0.000067634 0.000802707 0.000212371 21 6 0.000012647 -0.000246267 0.000070665 22 6 -0.000019728 0.000185337 0.000080038 23 6 -0.000103418 0.000186142 0.000043182 24 6 0.000119729 -0.000405787 0.000151875 25 6 0.000000691 0.000019479 0.000060073 26 6 -0.000003232 -0.000200538 0.000065752 27 6 0.000006417 -0.000171894 0.000079915 28 6 -0.000008757 -0.000222062 0.000169919 29 6 0.000000080 0.000227059 -0.000073091 30 6 -0.000032954 0.000149617 0.000113489 31 6 0.000072149 0.000346229 -0.000499436 32 1 -0.000057721 -0.000059374 0.000177000 33 1 0.000048293 0.000079708 -0.000097789 34 1 0.000043377 0.000038011 0.000056268 35 1 0.000001102 -0.000036197 0.000100974 36 1 -0.000044992 -0.000095285 0.000002901 37 1 -0.000016215 0.000035727 -0.000080012 38 1 -0.000041960 0.000120870 0.000052491 39 1 0.000020857 0.000007763 -0.000082746 40 1 0.000021755 -0.000049158 -0.000044814 41 1 -0.000024856 -0.000011408 0.000087064 42 1 0.000041699 -0.000171844 -0.000002277 43 1 -0.000022514 0.000108169 -0.000110690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288138 RMS 0.000271996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999816 RMS 0.000183042 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -7.13D-05 DEPred=-7.96D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 1.5379D-01 1.9070D-01 Trust test= 8.95D-01 RLast= 6.36D-02 DXMaxT set to 1.54D-01 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00324 0.00819 0.01125 0.01206 0.01221 Eigenvalues --- 0.01337 0.01464 0.01629 0.01691 0.01716 Eigenvalues --- 0.01787 0.01841 0.01874 0.02012 0.02090 Eigenvalues --- 0.02121 0.02125 0.02132 0.02180 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02253 Eigenvalues --- 0.02256 0.02259 0.02282 0.02295 0.02355 Eigenvalues --- 0.02372 0.02497 0.02517 0.02550 0.02656 Eigenvalues --- 0.03301 0.04765 0.05517 0.06760 0.06820 Eigenvalues --- 0.07936 0.08365 0.09196 0.12251 0.12657 Eigenvalues --- 0.15745 0.15987 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16021 0.16048 Eigenvalues --- 0.16179 0.17250 0.18730 0.21974 0.22052 Eigenvalues --- 0.22573 0.22980 0.23475 0.23525 0.23574 Eigenvalues --- 0.23766 0.24025 0.24569 0.24903 0.24961 Eigenvalues --- 0.24990 0.24997 0.25178 0.25295 0.25881 Eigenvalues --- 0.26927 0.28112 0.28430 0.30770 0.34623 Eigenvalues --- 0.34683 0.34860 0.35436 0.35543 0.35770 Eigenvalues --- 0.35825 0.35880 0.35923 0.35947 0.36021 Eigenvalues --- 0.36034 0.36299 0.36346 0.36426 0.37722 Eigenvalues --- 0.40110 0.41294 0.42150 0.42781 0.42954 Eigenvalues --- 0.43564 0.43688 0.44929 0.46091 0.46125 Eigenvalues --- 0.46934 0.47147 0.47295 0.47395 0.48662 Eigenvalues --- 0.49013 0.50020 0.51813 0.52306 0.52840 Eigenvalues --- 0.53946 0.54304 0.54445 0.56364 0.56949 Eigenvalues --- 0.60457 0.65879 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.73478711D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94222 0.08382 0.06876 -0.09480 Iteration 1 RMS(Cart)= 0.00708992 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33816 0.00006 -0.00003 0.00048 0.00044 3.33861 R2 3.16998 0.00001 -0.00035 0.00099 0.00064 3.17062 R3 2.54922 -0.00010 0.00021 -0.00069 -0.00048 2.54874 R4 2.60295 -0.00026 0.00079 -0.00196 -0.00117 2.60178 R5 1.82413 -0.00028 0.00014 -0.00047 -0.00033 1.82380 R6 2.65862 0.00043 -0.00027 0.00133 0.00106 2.65967 R7 2.56433 0.00024 -0.00011 0.00044 0.00033 2.56466 R8 2.49096 -0.00080 0.00001 -0.00078 -0.00077 2.49019 R9 2.55427 -0.00060 -0.00008 -0.00040 -0.00047 2.55380 R10 2.48924 -0.00016 0.00007 -0.00029 -0.00022 2.48902 R11 2.53942 0.00031 -0.00001 0.00039 0.00038 2.53980 R12 2.71952 -0.00010 -0.00004 -0.00016 -0.00020 2.71933 R13 2.53317 -0.00016 0.00038 -0.00096 -0.00058 2.53260 R14 2.51872 0.00031 -0.00038 0.00111 0.00073 2.51945 R15 2.18998 0.00016 -0.00004 0.00014 0.00009 2.19007 R16 2.03619 -0.00019 0.00004 -0.00035 -0.00031 2.03588 R17 2.03354 -0.00012 0.00008 -0.00030 -0.00021 2.03332 R18 2.92093 0.00011 0.00006 0.00001 0.00008 2.92101 R19 2.04722 -0.00015 0.00009 -0.00035 -0.00026 2.04696 R20 2.05631 -0.00014 0.00009 -0.00039 -0.00029 2.05602 R21 2.93959 0.00041 -0.00107 0.00267 0.00160 2.94118 R22 2.78235 -0.00008 0.00052 -0.00096 -0.00044 2.78191 R23 2.63553 -0.00028 0.00018 -0.00066 -0.00048 2.63504 R24 2.62709 0.00045 -0.00035 0.00113 0.00077 2.62787 R25 2.61295 -0.00005 0.00001 -0.00003 -0.00001 2.61293 R26 2.03957 -0.00004 0.00003 -0.00009 -0.00006 2.03951 R27 2.62958 0.00036 -0.00047 0.00143 0.00096 2.63054 R28 2.61712 -0.00026 0.00061 -0.00169 -0.00107 2.61605 R29 2.05257 -0.00008 0.00009 -0.00031 -0.00022 2.05235 R30 2.58233 -0.00044 0.00041 -0.00141 -0.00099 2.58134 R31 2.60229 -0.00005 -0.00010 0.00024 0.00013 2.60242 R32 2.04241 -0.00009 0.00003 -0.00019 -0.00015 2.04226 R33 2.65230 -0.00018 0.00046 -0.00125 -0.00080 2.65150 R34 2.03625 -0.00007 0.00007 -0.00024 -0.00017 2.03608 R35 2.77292 0.00018 -0.00008 0.00044 0.00036 2.77327 R36 2.63990 0.00012 -0.00008 0.00030 0.00022 2.64012 R37 2.64170 0.00016 -0.00011 0.00042 0.00031 2.64201 R38 2.61233 -0.00006 0.00011 -0.00031 -0.00020 2.61213 R39 2.04158 -0.00013 0.00007 -0.00031 -0.00023 2.04135 R40 2.64041 0.00012 -0.00012 0.00037 0.00026 2.64066 R41 2.04075 -0.00007 0.00005 -0.00018 -0.00013 2.04062 R42 2.64205 0.00007 -0.00004 0.00017 0.00012 2.64218 R43 2.69904 -0.00019 0.00012 -0.00049 -0.00037 2.69867 R44 2.61043 -0.00016 0.00010 -0.00039 -0.00029 2.61014 R45 2.04106 -0.00006 0.00003 -0.00012 -0.00009 2.04097 R46 2.04049 -0.00008 0.00007 -0.00023 -0.00017 2.04032 A1 1.55306 0.00000 0.00032 -0.00068 -0.00036 1.55270 A2 1.90690 0.00008 -0.00034 0.00070 0.00036 1.90726 A3 1.79065 -0.00071 -0.00000 -0.00154 -0.00154 1.78911 A4 1.78723 -0.00096 0.00002 -0.00209 -0.00207 1.78516 A5 1.91476 0.00055 -0.00003 0.00112 0.00110 1.91586 A6 2.10822 -0.00038 0.00013 -0.00104 -0.00092 2.10731 A7 2.25376 -0.00016 -0.00006 -0.00023 -0.00029 2.25347 A8 1.95708 0.00002 0.00038 -0.00057 -0.00019 1.95688 A9 2.00790 0.00100 -0.00001 0.00227 0.00226 2.01016 A10 2.15208 -0.00046 0.00000 -0.00100 -0.00100 2.15108 A11 2.12316 -0.00054 0.00002 -0.00126 -0.00125 2.12192 A12 1.92412 0.00012 0.00002 0.00023 0.00025 1.92436 A13 2.21977 -0.00011 -0.00010 -0.00009 -0.00020 2.21958 A14 2.13929 -0.00001 0.00008 -0.00013 -0.00005 2.13924 A15 1.93037 -0.00004 -0.00002 -0.00003 -0.00006 1.93032 A16 1.87846 0.00003 0.00000 0.00065 0.00065 1.87911 A17 1.91755 -0.00006 -0.00011 -0.00054 -0.00065 1.91690 A18 1.92773 0.00008 0.00002 0.00064 0.00066 1.92839 A19 1.88764 0.00003 -0.00014 -0.00003 -0.00017 1.88747 A20 1.92239 -0.00005 0.00025 -0.00070 -0.00045 1.92194 A21 1.83259 -0.00008 0.00009 -0.00104 -0.00095 1.83164 A22 1.95197 0.00003 -0.00005 0.00002 -0.00003 1.95194 A23 1.95963 -0.00015 0.00054 -0.00181 -0.00126 1.95837 A24 1.92013 0.00005 -0.00002 0.00069 0.00067 1.92080 A25 1.95049 0.00005 -0.00045 0.00122 0.00078 1.95126 A26 1.85097 0.00010 -0.00013 0.00096 0.00082 1.85179 A27 2.09289 -0.00021 0.00049 -0.00107 -0.00059 2.09230 A28 2.12487 0.00025 -0.00021 0.00044 0.00023 2.12509 A29 2.06247 -0.00004 -0.00024 0.00052 0.00028 2.06275 A30 2.06437 0.00016 -0.00037 0.00120 0.00082 2.06519 A31 2.14107 -0.00015 0.00041 -0.00123 -0.00082 2.14025 A32 2.07614 -0.00001 -0.00004 0.00001 -0.00003 2.07611 A33 2.06225 -0.00009 0.00001 -0.00018 -0.00017 2.06208 A34 2.08772 0.00021 -0.00028 0.00094 0.00067 2.08838 A35 2.13231 -0.00013 0.00025 -0.00079 -0.00054 2.13178 A36 2.08742 -0.00016 0.00083 -0.00232 -0.00149 2.08592 A37 2.05486 0.00008 -0.00048 0.00129 0.00081 2.05567 A38 2.14005 0.00008 -0.00035 0.00098 0.00063 2.14068 A39 2.05295 0.00036 -0.00169 0.00470 0.00301 2.05596 A40 2.03361 0.00033 -0.00099 0.00261 0.00162 2.03522 A41 2.08624 -0.00014 -0.00030 0.00075 0.00044 2.08668 A42 2.16253 -0.00019 0.00130 -0.00348 -0.00217 2.16035 A43 2.22654 -0.00003 0.00039 -0.00052 -0.00013 2.22641 A44 2.04208 0.00004 -0.00042 0.00078 0.00036 2.04243 A45 2.01450 -0.00001 0.00003 -0.00025 -0.00022 2.01428 A46 1.96824 -0.00002 -0.00046 0.00076 0.00030 1.96854 A47 2.19301 -0.00001 0.00046 -0.00074 -0.00027 2.19274 A48 2.12058 0.00002 0.00003 -0.00009 -0.00007 2.12051 A49 1.95254 0.00006 -0.00010 0.00027 0.00017 1.95271 A50 2.10119 -0.00007 0.00026 -0.00060 -0.00034 2.10085 A51 2.22943 0.00001 -0.00017 0.00034 0.00017 2.22961 A52 1.99384 -0.00007 -0.00015 0.00023 0.00008 1.99392 A53 2.10129 0.00004 0.00019 -0.00038 -0.00018 2.10110 A54 2.18802 0.00003 -0.00004 0.00013 0.00009 2.18811 A55 2.12080 -0.00002 0.00018 -0.00035 -0.00017 2.12064 A56 2.07883 0.00001 -0.00015 0.00032 0.00017 2.07900 A57 2.08355 0.00001 -0.00003 0.00003 -0.00001 2.08355 A58 2.10335 -0.00003 0.00002 -0.00002 -0.00000 2.10335 A59 2.10762 0.00006 -0.00004 0.00020 0.00016 2.10778 A60 2.07220 -0.00003 0.00002 -0.00018 -0.00016 2.07204 A61 2.08876 -0.00005 0.00007 -0.00023 -0.00016 2.08860 A62 2.10012 -0.00002 0.00008 -0.00022 -0.00014 2.09998 A63 2.09430 0.00007 -0.00015 0.00045 0.00030 2.09460 A64 2.09852 0.00011 -0.00013 0.00041 0.00028 2.09880 A65 2.09166 0.00005 0.00008 -0.00016 -0.00008 2.09157 A66 2.09301 -0.00016 0.00006 -0.00025 -0.00020 2.09282 A67 2.08804 -0.00008 0.00010 -0.00032 -0.00022 2.08782 A68 2.09362 0.00008 -0.00015 0.00045 0.00030 2.09392 A69 2.10152 -0.00000 0.00005 -0.00013 -0.00009 2.10144 A70 2.10415 0.00004 -0.00002 0.00013 0.00011 2.10425 A71 2.07921 0.00003 -0.00008 0.00019 0.00011 2.07933 A72 2.09982 -0.00007 0.00010 -0.00032 -0.00022 2.09961 A73 3.14782 -0.00051 -0.00060 -0.00513 -0.00574 3.14208 A74 3.14101 0.00002 0.00009 0.00056 0.00065 3.14166 D1 -0.00611 0.00005 -0.00109 0.00306 0.00197 -0.00414 D2 3.07986 0.00003 -0.00052 0.00167 0.00115 3.08101 D3 0.00290 -0.00006 0.00117 -0.00358 -0.00241 0.00049 D4 3.13728 -0.00003 0.00054 -0.00189 -0.00135 3.13593 D5 -2.85285 0.00002 0.00154 -0.00044 0.00110 -2.85175 D6 -0.77097 0.00005 0.00155 -0.00023 0.00131 -0.76966 D7 1.30749 0.00009 0.00171 -0.00023 0.00148 1.30897 D8 0.00431 -0.00009 -0.00080 -0.00119 -0.00199 0.00233 D9 3.13615 0.00003 0.00016 0.00033 0.00049 3.13664 D10 -0.01183 0.00005 0.00045 0.00074 0.00118 -0.01064 D11 3.13203 0.00005 -0.00010 0.00117 0.00107 3.13310 D12 -0.01196 -0.00005 -0.00045 -0.00059 -0.00104 -0.01300 D13 -3.04245 -0.00002 -0.00077 0.00071 -0.00007 -3.04252 D14 0.00471 0.00008 0.00078 0.00112 0.00190 0.00661 D15 -3.12731 -0.00003 -0.00016 -0.00038 -0.00053 -3.12784 D16 0.01574 0.00001 -0.00001 -0.00009 -0.00010 0.01564 D17 -3.12799 0.00001 0.00051 -0.00050 0.00001 -3.12798 D18 3.03424 -0.00004 0.00037 -0.00158 -0.00121 3.03303 D19 -0.10949 -0.00003 0.00089 -0.00199 -0.00110 -0.11059 D20 1.76067 0.00005 0.00063 -0.00007 0.00057 1.76124 D21 -0.34661 -0.00003 0.00062 -0.00123 -0.00061 -0.34722 D22 -2.43991 0.00003 0.00038 -0.00046 -0.00009 -2.44000 D23 -1.24596 0.00004 0.00024 0.00143 0.00167 -1.24429 D24 2.92994 -0.00004 0.00022 0.00026 0.00049 2.93043 D25 0.83665 0.00002 -0.00002 0.00103 0.00101 0.83766 D26 0.00771 -0.00002 0.00069 -0.00163 -0.00094 0.00677 D27 -3.08087 -0.00000 0.00013 -0.00028 -0.00015 -3.08102 D28 -0.00556 -0.00003 0.00022 -0.00114 -0.00093 -0.00649 D29 -3.13800 0.00001 -0.00016 0.00048 0.00033 -3.13767 D30 1.21460 0.00001 -0.00484 -0.00059 -0.00543 1.20917 D31 -0.88846 -0.00001 -0.00482 -0.00038 -0.00520 -0.89366 D32 -2.93977 -0.00020 -0.00437 -0.00276 -0.00713 -2.94690 D33 -2.99089 0.00007 -0.00484 0.00060 -0.00424 -2.99512 D34 1.18923 0.00005 -0.00482 0.00081 -0.00401 1.18523 D35 -0.86207 -0.00013 -0.00437 -0.00157 -0.00594 -0.86801 D36 -0.88597 0.00008 -0.00460 0.00010 -0.00450 -0.89047 D37 -2.98904 0.00006 -0.00458 0.00032 -0.00427 -2.99330 D38 1.24284 -0.00012 -0.00413 -0.00206 -0.00620 1.23665 D39 -0.05997 -0.00004 -0.00040 -0.00550 -0.00590 -0.06587 D40 -3.11747 -0.00003 -0.00094 -0.00389 -0.00483 -3.12230 D41 1.96947 -0.00009 -0.00033 -0.00634 -0.00667 1.96281 D42 -1.08803 -0.00007 -0.00087 -0.00473 -0.00560 -1.09362 D43 -2.20158 0.00006 -0.00095 -0.00392 -0.00487 -2.20646 D44 1.02410 0.00008 -0.00149 -0.00231 -0.00380 1.02030 D45 0.09707 -0.00002 0.00015 0.00151 0.00167 0.09873 D46 -3.03169 -0.00003 0.00038 0.00063 0.00101 -3.03068 D47 -1.95695 0.00015 -0.00003 0.00321 0.00318 -1.95376 D48 1.19749 0.00014 0.00020 0.00233 0.00253 1.20001 D49 2.23381 -0.00001 0.00033 0.00109 0.00142 2.23523 D50 -0.89494 -0.00002 0.00055 0.00021 0.00076 -0.89418 D51 -3.08786 0.00001 -0.00008 0.00085 0.00077 -3.08709 D52 -0.00792 0.00002 -0.00005 0.00044 0.00038 -0.00754 D53 -0.02738 0.00001 0.00044 -0.00071 -0.00027 -0.02765 D54 3.05256 0.00002 0.00047 -0.00112 -0.00066 3.05190 D55 0.03849 0.00010 -0.00031 0.00259 0.00228 0.04076 D56 3.13641 -0.00003 -0.00011 -0.00048 -0.00059 3.13582 D57 -3.02043 0.00013 -0.00088 0.00425 0.00337 -3.01705 D58 0.07750 -0.00000 -0.00068 0.00118 0.00050 0.07800 D59 3.13489 0.00005 0.00068 -0.00017 0.00051 3.13540 D60 -0.05265 -0.00001 0.00033 -0.00088 -0.00056 -0.05321 D61 0.05260 0.00004 0.00064 0.00028 0.00092 0.05352 D62 -3.13494 -0.00001 0.00029 -0.00044 -0.00015 -3.13509 D63 -3.10088 -0.00006 -0.00113 0.00101 -0.00012 -3.10100 D64 0.08400 -0.00000 -0.00117 0.00240 0.00122 0.08522 D65 0.08731 0.00001 -0.00078 0.00177 0.00098 0.08830 D66 -3.01099 0.00007 -0.00082 0.00315 0.00233 -3.00866 D67 -0.03820 -0.00001 0.00052 -0.00120 -0.00068 -0.03888 D68 3.05791 -0.00006 0.00056 -0.00265 -0.00210 3.05581 D69 3.05286 -0.00012 0.00039 -0.00335 -0.00296 3.04990 D70 -0.04382 0.00001 0.00020 -0.00023 -0.00003 -0.04386 D71 0.09178 0.00000 -0.00016 0.00017 0.00001 0.09179 D72 -3.10996 -0.00002 0.00044 -0.00131 -0.00088 -3.11084 D73 -3.06248 0.00002 -0.00039 0.00105 0.00066 -3.06181 D74 0.01896 -0.00000 0.00022 -0.00044 -0.00022 0.01874 D75 0.00082 0.00007 -0.00107 0.00354 0.00247 0.00329 D76 3.13273 0.00003 -0.00067 0.00181 0.00114 3.13387 D77 -3.13291 0.00003 -0.00038 0.00170 0.00132 -3.13159 D78 -0.00099 -0.00001 0.00001 -0.00002 -0.00001 -0.00100 D79 -3.06859 -0.00004 -0.00021 -0.00119 -0.00139 -3.06999 D80 0.07345 -0.00003 -0.00023 -0.00094 -0.00117 0.07228 D81 0.08323 -0.00000 -0.00062 0.00064 0.00001 0.08324 D82 -3.05791 0.00001 -0.00065 0.00088 0.00024 -3.05767 D83 -3.13860 0.00000 0.00002 0.00009 0.00011 -3.13849 D84 0.00915 -0.00000 0.00001 -0.00006 -0.00005 0.00910 D85 0.00254 -0.00000 0.00004 -0.00016 -0.00012 0.00242 D86 -3.13290 -0.00001 0.00004 -0.00031 -0.00028 -3.13317 D87 3.13878 -0.00000 -0.00003 -0.00006 -0.00009 3.13869 D88 -0.00135 -0.00000 -0.00000 -0.00006 -0.00007 -0.00142 D89 -0.00237 0.00000 -0.00006 0.00019 0.00013 -0.00224 D90 3.14069 0.00001 -0.00003 0.00018 0.00015 3.14084 D91 -0.00086 0.00000 0.00000 0.00005 0.00005 -0.00081 D92 -3.14059 -0.00000 -0.00000 -0.00006 -0.00006 -3.14065 D93 3.13469 0.00001 0.00001 0.00020 0.00021 3.13490 D94 -0.00504 0.00000 0.00000 0.00009 0.00010 -0.00494 D95 -0.00101 -0.00000 -0.00003 0.00004 0.00000 -0.00100 D96 3.14122 -0.00001 -0.00001 -0.00013 -0.00014 3.14107 D97 3.13873 0.00000 -0.00003 0.00014 0.00012 3.13885 D98 -0.00223 -0.00000 -0.00001 -0.00002 -0.00003 -0.00226 D99 0.00117 0.00000 0.00002 -0.00001 0.00001 0.00118 D100 -3.14127 -0.00000 0.00003 -0.00009 -0.00006 -3.14133 D101 -3.14105 0.00001 -0.00000 0.00015 0.00015 -3.14090 D102 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00022 D103 0.00053 -0.00000 0.00002 -0.00010 -0.00008 0.00045 D104 3.14064 -0.00000 -0.00000 -0.00009 -0.00010 3.14054 D105 -3.14021 0.00000 0.00002 -0.00003 -0.00000 -3.14022 D106 -0.00010 -0.00000 -0.00001 -0.00002 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.001000 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.040459 0.000006 NO RMS Displacement 0.007090 0.000004 NO Predicted change in Energy=-1.363259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234123 5.343362 7.760297 2 9 0 -0.211956 7.374395 1.434941 3 9 0 3.005943 10.099739 4.850964 4 8 0 2.762892 5.898014 5.087599 5 1 0 1.818900 5.708199 5.022102 6 7 0 4.875068 6.218232 1.526972 7 7 0 4.825951 8.226585 2.557294 8 7 0 4.707001 7.225547 3.457344 9 7 0 1.907618 7.717145 8.765366 10 7 0 -0.143018 9.170916 15.919308 11 6 0 4.928207 7.570126 1.419998 12 6 0 4.726887 6.040185 2.824203 13 6 0 4.446422 7.510009 4.843675 14 6 0 2.952153 7.290088 5.172425 15 6 0 2.062566 8.058536 4.152362 16 6 0 1.272545 7.350118 3.247721 17 6 0 0.545274 8.063553 2.312863 18 6 0 0.531295 9.455326 2.290509 19 6 0 1.346075 10.159599 3.160320 20 6 0 2.102906 9.444356 4.044374 21 6 0 2.600910 7.819443 6.500414 22 6 0 2.238184 7.104505 7.620153 23 6 0 1.790449 5.502970 9.370501 24 6 0 1.660773 6.848592 9.746284 25 6 0 1.276763 7.324841 11.080239 26 6 0 1.095103 6.440829 12.146721 27 6 0 0.729712 6.911467 13.393992 28 6 0 0.541927 8.282486 13.588180 29 6 0 0.723404 9.175493 12.527752 30 6 0 1.088338 8.694916 11.285312 31 6 0 0.163796 8.772618 14.875108 32 1 0 5.051716 8.083951 0.481171 33 1 0 4.633549 5.103487 3.345391 34 1 0 1.251297 6.271596 3.213917 35 1 0 -0.159818 9.943748 1.609825 36 1 0 2.615721 8.893359 6.620566 37 1 0 1.634739 4.629487 9.981788 38 1 0 1.242291 5.378765 12.015332 39 1 0 0.590984 6.225484 14.216342 40 1 0 0.577301 10.234287 12.682945 41 1 0 1.230452 9.374652 10.458574 42 1 0 4.727182 8.540139 5.026265 43 1 0 5.033378 6.844861 5.473595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079443 0.000000 3 F 5.628769 5.426931 0.000000 4 O 2.780387 4.936732 4.215395 0.000000 5 H 2.793425 4.446157 4.552360 0.965112 0.000000 6 N 6.826004 5.217566 5.441383 4.152336 4.670785 7 N 6.488589 5.231291 3.475926 4.010099 4.632484 8 N 5.307839 5.320564 3.618944 2.863500 3.618279 9 N 2.598388 7.638403 4.712283 4.191265 4.249207 10 N 9.320431 14.595518 11.544995 11.682556 11.601234 11 C 7.239887 5.143909 4.676064 4.575570 5.109767 12 C 5.573550 5.301164 4.852771 3.000075 3.660241 13 C 4.253858 5.773936 2.963399 2.343565 3.190960 14 C 3.316985 4.897701 2.828492 1.407439 1.951726 15 C 4.518716 3.609138 2.354679 2.456212 2.517917 16 C 5.031405 2.343182 3.624289 2.777568 2.478473 17 C 6.318717 1.348733 4.079572 4.160114 3.809172 18 C 7.051698 2.369534 3.618713 5.045612 4.812535 19 C 6.718970 3.627913 2.370026 4.887011 4.848171 20 C 5.535653 4.056164 1.376804 3.755055 3.872400 21 C 2.802288 5.811135 2.843323 2.390434 2.693380 22 C 1.766715 6.658293 4.150818 2.853904 2.979150 23 C 1.677820 8.395533 6.560025 4.409644 4.353332 24 C 2.557067 8.535924 6.028565 4.880739 4.862447 25 C 3.983066 9.759636 7.035196 6.336888 6.293525 26 C 4.662888 10.831536 8.382541 7.273746 7.198668 27 C 6.038272 12.004996 9.398384 8.611450 8.527761 28 C 6.742863 12.210413 9.258117 9.103751 9.035226 29 C 6.300487 11.276937 8.062089 8.381960 8.340085 30 C 4.997146 10.023190 6.859415 7.002745 6.977248 31 C 8.164961 13.517925 10.503452 10.526822 10.450442 32 H 8.272565 5.396238 5.229119 5.588936 6.059319 33 H 5.030525 5.682056 5.466113 2.676924 3.331559 34 H 4.743115 2.553826 4.518117 2.436220 1.977151 35 H 8.045048 2.575825 4.533360 6.083182 5.787818 36 H 3.747944 6.098665 2.176951 3.368047 3.651747 37 H 2.409129 9.164791 7.624251 5.180249 5.078978 38 H 4.369246 10.864715 8.759351 7.111634 7.024689 39 H 6.720013 12.858030 10.418838 9.389270 9.290286 40 H 7.134330 11.632691 8.200995 9.014951 8.984183 41 H 4.953721 9.354545 5.926500 6.578963 6.583644 42 H 4.889750 6.217045 2.329324 3.292874 4.059311 43 H 3.913992 6.641134 3.884893 2.490104 3.439290 6 7 8 9 10 6 N 0.000000 7 N 2.257755 0.000000 8 N 2.183865 1.351412 0.000000 9 N 7.965354 6.878689 6.021073 0.000000 10 N 15.525427 14.287261 13.513242 7.582707 0.000000 11 C 1.357161 1.317132 2.078087 7.943552 15.443764 12 C 1.317751 2.204858 1.344003 6.786597 14.317794 13 C 3.585101 2.425915 1.439005 4.676333 12.103355 14 C 4.258616 3.350680 2.454620 3.765987 11.340771 15 C 4.264922 3.195118 2.858314 4.628214 12.023436 16 C 4.149737 3.724456 3.443101 5.566187 12.879761 17 C 4.771788 4.290749 4.396824 6.603846 13.668773 18 C 5.470844 4.474936 4.875442 6.843925 13.648434 19 C 5.536785 4.026130 4.471321 6.139826 12.883582 20 C 4.942679 3.333069 3.471172 5.030821 12.088548 21 C 5.698316 4.545852 3.748148 2.370892 9.903090 22 C 6.698171 5.795528 4.841352 1.340192 8.877846 23 C 8.458571 7.940538 6.814615 2.298366 7.751064 24 C 8.847945 7.974885 6.998026 1.333235 6.837622 25 C 10.268266 9.276339 8.359720 2.431155 5.370323 26 C 11.274607 10.443432 9.442821 3.704420 4.818582 27 C 12.589310 11.659448 10.707682 4.843630 3.499142 28 C 12.981141 11.833700 11.004491 5.044230 2.587009 29 C 12.124309 10.823186 10.096715 4.205317 3.500480 30 C 10.756323 9.506176 8.748192 2.824426 4.818375 31 C 14.383800 13.181896 12.385454 6.440798 1.158935 32 H 2.146115 2.093227 3.116615 8.868359 16.324914 33 H 2.146540 3.226741 2.126280 6.605910 14.052152 34 H 3.997543 4.126898 3.593212 5.773990 13.106378 35 H 6.263898 5.357633 5.872637 7.773919 14.330347 36 H 6.181073 4.673316 4.142587 2.546577 9.703313 37 H 9.192810 8.845680 7.664639 3.329831 7.683693 38 H 11.131373 10.507482 9.415624 4.058689 5.616095 39 H 13.393041 12.564743 11.562776 5.802734 3.480577 40 H 12.611710 11.162916 10.546025 4.842846 3.481905 41 H 10.149863 8.756477 8.106927 2.464312 5.634496 42 H 4.202163 2.490761 2.046967 4.754801 11.948854 43 H 3.999195 3.233728 2.077670 4.622447 11.887747 11 12 13 14 15 11 C 0.000000 12 C 2.086395 0.000000 13 C 3.457933 2.513426 0.000000 14 C 4.250167 3.197825 1.545730 0.000000 15 C 3.989518 3.596714 2.541961 1.556408 0.000000 16 C 4.093023 3.718571 3.556139 2.555224 1.394405 17 C 4.500087 4.673476 4.682988 3.816859 2.384525 18 C 4.862571 5.436085 5.062720 4.342148 2.786092 19 C 4.750343 5.339704 4.412048 3.855145 2.431455 20 C 4.287472 4.467939 3.142077 2.575770 1.390607 21 C 5.593666 4.604353 2.499289 1.472122 2.420811 22 C 6.774581 5.507046 3.570655 2.556475 3.600916 23 C 8.793700 7.194810 5.619123 4.708205 5.816695 24 C 8.973504 7.613789 5.677401 4.773129 5.737366 25 C 10.330221 9.039680 6.998267 6.140879 7.010797 26 C 11.446860 10.012977 8.106106 7.267096 8.213571 27 C 12.705815 11.333886 9.342382 8.525066 9.407444 28 C 12.954211 11.764566 9.607714 8.810164 9.560187 29 C 11.984981 10.955222 8.699410 7.913464 8.555005 30 C 10.645852 9.585249 7.360395 6.543297 7.227246 31 C 14.324300 13.172406 10.980196 10.203670 10.912952 32 H 1.077342 3.126067 4.441535 5.200600 4.734269 33 H 3.142972 1.075989 2.840990 3.308530 3.999184 34 H 4.292318 3.505019 3.794549 2.786753 2.175314 35 H 5.617660 6.371217 6.131747 5.423872 3.867494 36 H 5.843325 5.197114 2.902148 2.186499 2.663633 37 H 9.633200 7.923539 6.527110 5.651933 6.776697 38 H 11.430186 9.851737 8.138876 7.307678 8.347474 39 H 13.578144 12.121092 10.215737 9.407494 10.334860 40 H 12.364550 11.489314 9.156742 8.409288 8.928088 41 H 9.931040 9.034785 6.733976 5.937426 6.495605 42 H 3.739853 3.331493 1.083205 2.175940 2.845316 43 H 4.119311 2.785806 1.087997 2.149518 3.470503 16 17 18 19 20 16 C 0.000000 17 C 1.382705 0.000000 18 C 2.428499 1.392023 0.000000 19 C 2.811802 2.398515 1.384354 0.000000 20 C 2.389559 2.707576 2.355021 1.365986 0.000000 21 C 3.544690 4.671275 4.968170 4.266986 2.986717 22 C 4.484523 5.652702 6.070003 5.479012 4.275441 23 C 6.416277 7.610342 8.205661 7.774832 6.633233 24 C 6.529438 7.614211 7.978682 7.378125 6.280545 25 C 7.832560 8.828796 9.074912 8.412239 7.394474 26 C 8.947094 9.981999 10.322305 9.728702 8.699705 27 C 10.170246 11.142385 11.392889 10.754456 9.783483 28 C 10.408084 11.277443 11.358391 10.625935 9.740166 29 C 9.473781 10.276775 10.242869 9.439543 8.599012 30 C 8.151398 9.011014 9.044059 8.259977 7.349979 31 C 11.766433 12.588022 12.608460 11.855706 11.023437 32 H 4.740721 4.864518 5.058516 5.021745 4.821058 33 H 4.043913 5.151902 6.072872 6.033739 5.073055 34 H 1.079260 2.126376 3.392230 3.889527 3.388408 35 H 3.385452 2.127569 1.086058 2.172173 3.361003 36 H 3.944844 4.850942 4.838392 3.897264 2.683904 37 H 7.271910 8.473025 9.146698 8.786233 7.658657 38 H 8.986554 10.091175 10.568635 10.063716 8.989208 39 H 11.047171 12.044642 12.355604 11.759382 10.775713 40 H 9.890664 10.594891 10.421690 9.553899 8.807744 41 H 7.489787 8.278953 8.198330 7.341255 6.473638 42 H 4.063728 5.007798 5.091895 4.187635 2.944239 43 H 4.399280 5.623035 6.100436 5.471283 4.169858 21 22 23 24 25 21 C 0.000000 22 C 1.377143 0.000000 23 C 3.776281 2.414353 0.000000 24 C 3.515975 2.217956 1.403113 0.000000 25 C 4.792994 3.597926 2.550743 1.467553 0.000000 26 C 6.004067 4.715604 3.011724 2.499671 1.397091 27 C 7.200501 5.970759 4.392892 3.765183 2.413213 28 C 7.395286 6.315242 5.203204 4.250651 2.783315 29 C 6.456989 5.537877 4.959258 3.745623 2.413797 30 C 5.094073 4.157516 3.787872 2.470870 1.398093 31 C 8.774028 7.727875 6.605853 5.678702 4.211388 32 H 6.504437 7.735654 9.814149 9.943185 11.276823 33 H 4.632733 5.292961 6.674186 7.270091 8.719535 34 H 3.875351 4.591579 6.227760 6.570572 7.936560 35 H 6.004344 7.066523 9.151619 8.893621 9.930315 36 H 1.080718 2.083676 4.442742 3.855270 4.913424 37 H 4.819675 3.473784 1.077446 2.231718 2.932520 38 H 6.181996 4.825721 2.703892 2.735708 2.159352 39 H 8.131178 6.855338 5.044097 4.638333 3.393232 40 H 6.939031 6.179476 5.901641 4.610945 3.394523 41 H 4.468093 3.771700 4.060470 2.659607 2.142506 42 H 2.685805 3.870970 6.059800 5.877310 7.073396 43 H 2.814440 3.533871 5.244344 5.443377 6.765870 26 27 28 29 30 26 C 0.000000 27 C 1.382279 0.000000 28 C 2.403229 1.397378 0.000000 29 C 2.785988 2.424093 1.398179 0.000000 30 C 2.413085 2.784930 2.402471 1.381227 0.000000 31 C 3.707919 2.444964 1.428074 2.446538 3.707755 32 H 12.427377 13.667310 13.862587 12.847018 11.524370 33 H 9.579797 10.930833 11.478769 10.778972 9.407935 34 H 8.935772 10.213492 10.591139 9.770303 8.428906 35 H 11.174589 12.200515 12.113349 10.980502 9.835269 36 H 6.234226 7.305082 7.295302 6.209292 4.912447 37 H 2.873865 4.203527 5.248305 5.289483 4.304119 38 H 1.080235 2.124291 3.375790 3.866130 3.399042 39 H 2.140991 1.079851 2.151337 3.401680 3.864763 40 H 3.866002 3.401463 2.151797 1.080034 2.141074 41 H 3.387547 3.864544 3.385459 2.139687 1.079691 42 H 8.264381 9.415476 9.533579 8.526794 7.241603 43 H 7.759115 9.014359 9.385436 8.588880 7.263753 31 32 33 34 35 31 C 0.000000 32 H 15.216814 0.000000 33 H 12.898666 4.154730 0.000000 34 H 11.975857 5.019533 3.580698 0.000000 35 H 13.320810 5.647370 7.029700 4.248418 0.000000 36 H 8.611851 6.654426 5.400142 4.510050 5.823612 37 H 6.578281 10.671025 7.297897 6.974785 10.077279 38 H 4.567243 12.444541 9.313661 8.846589 11.448997 39 H 2.665399 14.560459 11.652416 11.022319 13.164857 40 H 2.667028 13.172988 11.400358 10.286869 11.101429 41 H 4.583227 10.761809 8.967792 7.881272 8.975359 42 H 10.857174 4.579444 3.826837 4.529092 6.125761 43 H 10.761855 5.143926 2.778758 4.442850 7.176427 36 37 38 39 40 36 H 0.000000 37 H 5.517313 0.000000 38 H 6.583478 2.202438 0.000000 39 H 8.301381 4.644145 2.446545 0.000000 40 H 6.534958 6.310958 4.946110 4.292085 0.000000 41 H 4.108639 4.786163 4.288443 4.944391 2.472530 42 H 2.669237 7.029481 8.425307 10.340371 8.872225 43 H 3.370009 6.064853 7.701695 9.826196 9.127955 41 42 43 41 H 0.000000 42 H 6.514100 0.000000 43 H 6.761073 1.779839 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346893 0.0585061 0.0556722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0399866112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0048085385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001496 0.000932 -0.001460 Rot= 1.000000 -0.000039 0.000004 -0.000046 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2007 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1707 195. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591109 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000152924 0.000019639 0.000100589 2 9 -0.000013729 -0.000043939 0.000030870 3 9 0.000048873 -0.000030260 -0.000077649 4 8 -0.000144309 -0.000181212 0.000121500 5 1 0.000095231 0.000029354 -0.000060625 6 7 0.000108775 -0.000116312 -0.000061255 7 7 0.000055876 0.000042284 0.000024637 8 7 -0.000010622 0.000052602 -0.000089843 9 7 -0.000022897 -0.000036014 -0.000100412 10 7 -0.000026716 0.000011607 0.000057365 11 6 -0.000127949 0.000025896 0.000123823 12 6 -0.000067496 0.000011418 -0.000060919 13 6 -0.000030717 -0.000091463 0.000031158 14 6 -0.000183607 0.000381868 -0.000050426 15 6 0.000022461 -0.000156746 -0.000094687 16 6 0.000081623 0.000116403 0.000011805 17 6 -0.000010497 -0.000005641 -0.000104974 18 6 0.000028598 0.000105184 0.000007087 19 6 0.000033136 -0.000143322 0.000106828 20 6 -0.000008551 0.000114386 -0.000049287 21 6 0.000070227 -0.000139953 0.000068990 22 6 0.000169853 0.000049324 -0.000077098 23 6 0.000126494 0.000037913 -0.000035713 24 6 -0.000079707 -0.000083002 0.000129351 25 6 -0.000005819 0.000027954 0.000016158 26 6 0.000016336 -0.000060258 -0.000041828 27 6 -0.000023423 -0.000003859 0.000097854 28 6 -0.000014808 -0.000026800 0.000017151 29 6 -0.000008975 0.000074425 0.000008766 30 6 0.000030146 -0.000034754 -0.000012358 31 6 0.000059562 -0.000020237 -0.000095268 32 1 -0.000009172 -0.000015461 0.000016878 33 1 0.000021721 0.000045040 -0.000017997 34 1 0.000024253 0.000006463 0.000057606 35 1 0.000003786 -0.000021848 0.000022539 36 1 -0.000061565 -0.000027939 -0.000006497 37 1 -0.000000109 -0.000001358 -0.000014817 38 1 -0.000013377 0.000039582 0.000017567 39 1 0.000005734 0.000010992 -0.000023544 40 1 0.000010221 -0.000026187 -0.000010829 41 1 -0.000004778 0.000001205 0.000015950 42 1 -0.000008096 0.000007656 -0.000008605 43 1 0.000016939 0.000055366 0.000010160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381868 RMS 0.000074932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237166 RMS 0.000051787 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 DE= -1.28D-05 DEPred=-1.36D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.5865D-01 7.5675D-02 Trust test= 9.40D-01 RLast= 2.52D-02 DXMaxT set to 1.54D-01 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00356 0.00779 0.01100 0.01203 0.01230 Eigenvalues --- 0.01327 0.01467 0.01629 0.01711 0.01734 Eigenvalues --- 0.01812 0.01843 0.01873 0.02059 0.02088 Eigenvalues --- 0.02122 0.02124 0.02126 0.02184 0.02187 Eigenvalues --- 0.02192 0.02225 0.02225 0.02249 0.02256 Eigenvalues --- 0.02259 0.02259 0.02289 0.02294 0.02356 Eigenvalues --- 0.02369 0.02497 0.02521 0.02550 0.02787 Eigenvalues --- 0.03397 0.04987 0.05511 0.06629 0.06860 Eigenvalues --- 0.08091 0.08345 0.09198 0.11692 0.12593 Eigenvalues --- 0.15762 0.15977 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16023 0.16050 Eigenvalues --- 0.16143 0.17296 0.18918 0.22004 0.22043 Eigenvalues --- 0.22715 0.22963 0.23471 0.23500 0.23542 Eigenvalues --- 0.23761 0.24009 0.24404 0.24928 0.24953 Eigenvalues --- 0.24989 0.24995 0.25282 0.25682 0.25867 Eigenvalues --- 0.27854 0.28113 0.28914 0.30845 0.34563 Eigenvalues --- 0.34827 0.34924 0.35429 0.35572 0.35712 Eigenvalues --- 0.35813 0.35880 0.35922 0.35949 0.35993 Eigenvalues --- 0.36037 0.36302 0.36362 0.36386 0.37343 Eigenvalues --- 0.40135 0.41240 0.42146 0.42260 0.42931 Eigenvalues --- 0.43610 0.43778 0.44903 0.46097 0.46154 Eigenvalues --- 0.46843 0.47119 0.47293 0.47357 0.48704 Eigenvalues --- 0.48988 0.50217 0.51846 0.52315 0.52383 Eigenvalues --- 0.53698 0.54190 0.54638 0.56458 0.56989 Eigenvalues --- 0.60452 0.65331 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.34061923D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03019 0.12770 -0.07810 -0.13863 0.05883 Iteration 1 RMS(Cart)= 0.00593139 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33861 0.00000 0.00033 0.00001 0.00034 3.33895 R2 3.17062 -0.00005 0.00029 -0.00015 0.00014 3.17076 R3 2.54874 0.00001 -0.00028 0.00006 -0.00022 2.54852 R4 2.60178 -0.00003 -0.00023 -0.00004 -0.00027 2.60151 R5 1.82380 -0.00010 0.00001 -0.00019 -0.00019 1.82361 R6 2.65967 0.00015 0.00047 0.00033 0.00080 2.66047 R7 2.56466 0.00005 0.00004 0.00011 0.00015 2.56481 R8 2.49019 -0.00002 -0.00001 -0.00026 -0.00027 2.48992 R9 2.55380 -0.00006 0.00019 -0.00035 -0.00016 2.55364 R10 2.48902 -0.00004 -0.00005 -0.00006 -0.00012 2.48890 R11 2.53980 0.00003 0.00006 0.00013 0.00019 2.53999 R12 2.71933 0.00004 -0.00006 0.00002 -0.00003 2.71929 R13 2.53260 0.00002 -0.00023 0.00012 -0.00011 2.53248 R14 2.51945 0.00013 0.00002 0.00028 0.00030 2.51975 R15 2.19007 0.00006 0.00001 0.00005 0.00005 2.19012 R16 2.03588 -0.00002 0.00001 -0.00013 -0.00012 2.03576 R17 2.03332 -0.00005 -0.00003 -0.00012 -0.00015 2.03317 R18 2.92101 -0.00003 -0.00008 0.00001 -0.00007 2.92094 R19 2.04696 0.00000 -0.00002 -0.00003 -0.00005 2.04691 R20 2.05602 -0.00002 -0.00004 -0.00007 -0.00011 2.05590 R21 2.94118 -0.00010 0.00017 -0.00053 -0.00035 2.94083 R22 2.78191 0.00002 -0.00007 0.00015 0.00007 2.78198 R23 2.63504 -0.00014 -0.00008 -0.00030 -0.00038 2.63466 R24 2.62787 -0.00002 0.00027 -0.00021 0.00006 2.62793 R25 2.61293 0.00001 0.00005 0.00001 0.00006 2.61299 R26 2.03951 -0.00001 0.00002 -0.00004 -0.00002 2.03949 R27 2.63054 0.00004 0.00033 0.00006 0.00038 2.63093 R28 2.61605 -0.00001 -0.00041 0.00007 -0.00034 2.61571 R29 2.05235 -0.00003 -0.00004 -0.00008 -0.00012 2.05223 R30 2.58134 -0.00013 -0.00034 -0.00022 -0.00057 2.58077 R31 2.60242 0.00003 -0.00016 0.00018 0.00002 2.60244 R32 2.04226 -0.00003 -0.00002 -0.00002 -0.00004 2.04222 R33 2.65150 -0.00004 -0.00019 -0.00008 -0.00027 2.65123 R34 2.03608 -0.00001 -0.00004 -0.00002 -0.00006 2.03602 R35 2.77327 0.00004 0.00005 0.00014 0.00019 2.77346 R36 2.64012 0.00003 0.00002 0.00008 0.00010 2.64022 R37 2.64201 -0.00002 0.00015 -0.00006 0.00009 2.64210 R38 2.61213 0.00005 -0.00014 0.00014 0.00000 2.61213 R39 2.04135 -0.00004 -0.00001 -0.00013 -0.00014 2.04121 R40 2.64066 -0.00001 0.00011 -0.00004 0.00007 2.64073 R41 2.04062 -0.00003 -0.00000 -0.00007 -0.00008 2.04055 R42 2.64218 0.00002 0.00003 0.00004 0.00007 2.64225 R43 2.69867 -0.00005 -0.00009 -0.00011 -0.00020 2.69847 R44 2.61014 0.00000 -0.00013 0.00003 -0.00010 2.61004 R45 2.04097 -0.00003 0.00002 -0.00008 -0.00007 2.04090 R46 2.04032 -0.00001 -0.00004 -0.00003 -0.00007 2.04025 A1 1.55270 0.00008 -0.00041 0.00046 0.00005 1.55275 A2 1.90726 -0.00001 0.00001 -0.00012 -0.00011 1.90715 A3 1.78911 -0.00010 0.00038 -0.00096 -0.00058 1.78853 A4 1.78516 -0.00005 0.00039 -0.00099 -0.00060 1.78456 A5 1.91586 0.00002 -0.00021 0.00046 0.00024 1.91610 A6 2.10731 -0.00010 -0.00008 -0.00050 -0.00058 2.10673 A7 2.25347 0.00008 0.00033 -0.00001 0.00032 2.25378 A8 1.95688 0.00009 -0.00038 0.00067 0.00029 1.95718 A9 2.01016 0.00009 -0.00045 0.00120 0.00076 2.01092 A10 2.15108 -0.00005 0.00023 -0.00060 -0.00037 2.15071 A11 2.12192 -0.00004 0.00021 -0.00060 -0.00039 2.12152 A12 1.92436 0.00004 -0.00010 0.00028 0.00018 1.92454 A13 2.21958 -0.00001 0.00013 -0.00020 -0.00007 2.21951 A14 2.13924 -0.00002 -0.00003 -0.00008 -0.00011 2.13913 A15 1.93032 -0.00001 -0.00008 -0.00001 -0.00009 1.93022 A16 1.87911 -0.00003 0.00005 -0.00051 -0.00047 1.87864 A17 1.91690 0.00005 0.00022 0.00043 0.00065 1.91755 A18 1.92839 -0.00003 -0.00032 -0.00018 -0.00050 1.92789 A19 1.88747 0.00005 0.00020 0.00044 0.00064 1.88810 A20 1.92194 -0.00002 -0.00006 -0.00017 -0.00023 1.92171 A21 1.83164 0.00014 0.00008 0.00002 0.00010 1.83174 A22 1.95194 -0.00001 0.00010 0.00020 0.00031 1.95225 A23 1.95837 -0.00013 -0.00079 0.00019 -0.00060 1.95778 A24 1.92080 -0.00022 0.00010 -0.00092 -0.00082 1.91998 A25 1.95126 -0.00004 0.00021 -0.00038 -0.00017 1.95109 A26 1.85179 0.00024 0.00030 0.00082 0.00112 1.85292 A27 2.09230 -0.00002 -0.00004 0.00046 0.00042 2.09272 A28 2.12509 -0.00000 -0.00010 -0.00056 -0.00066 2.12443 A29 2.06275 0.00002 0.00009 0.00004 0.00013 2.06288 A30 2.06519 0.00005 0.00016 0.00016 0.00032 2.06551 A31 2.14025 -0.00009 -0.00012 -0.00033 -0.00045 2.13980 A32 2.07611 0.00004 -0.00007 0.00020 0.00014 2.07625 A33 2.06208 -0.00003 0.00002 -0.00016 -0.00014 2.06194 A34 2.08838 0.00010 0.00006 0.00036 0.00042 2.08880 A35 2.13178 -0.00007 -0.00004 -0.00028 -0.00032 2.13146 A36 2.08592 -0.00003 -0.00057 0.00005 -0.00052 2.08540 A37 2.05567 -0.00000 0.00037 -0.00015 0.00022 2.05588 A38 2.14068 0.00003 0.00022 0.00007 0.00029 2.14097 A39 2.05596 0.00005 0.00104 -0.00002 0.00102 2.05698 A40 2.03522 0.00000 0.00045 -0.00036 0.00009 2.03532 A41 2.08668 0.00003 0.00026 0.00031 0.00057 2.08726 A42 2.16035 -0.00003 -0.00069 -0.00002 -0.00071 2.15964 A43 2.22641 0.00009 -0.00064 0.00105 0.00042 2.22683 A44 2.04243 -0.00003 0.00046 -0.00063 -0.00017 2.04226 A45 2.01428 -0.00006 0.00018 -0.00042 -0.00024 2.01404 A46 1.96854 -0.00012 0.00045 -0.00074 -0.00029 1.96825 A47 2.19274 0.00012 -0.00047 0.00086 0.00039 2.19312 A48 2.12051 -0.00000 -0.00001 -0.00005 -0.00006 2.12045 A49 1.95271 0.00002 0.00012 -0.00003 0.00009 1.95280 A50 2.10085 -0.00002 -0.00008 -0.00003 -0.00011 2.10074 A51 2.22961 0.00000 -0.00004 0.00004 0.00000 2.22961 A52 1.99392 -0.00007 0.00022 -0.00037 -0.00015 1.99377 A53 2.10110 0.00002 -0.00017 0.00017 0.00000 2.10111 A54 2.18811 0.00005 -0.00006 0.00021 0.00016 2.18826 A55 2.12064 0.00003 -0.00009 0.00019 0.00010 2.12073 A56 2.07900 -0.00003 0.00009 -0.00014 -0.00006 2.07894 A57 2.08355 -0.00000 0.00001 -0.00005 -0.00004 2.08351 A58 2.10335 -0.00000 -0.00001 0.00003 0.00002 2.10337 A59 2.10778 0.00002 0.00002 0.00008 0.00011 2.10788 A60 2.07204 -0.00001 -0.00002 -0.00011 -0.00013 2.07192 A61 2.08860 -0.00002 -0.00000 -0.00007 -0.00008 2.08852 A62 2.09998 0.00000 -0.00005 0.00002 -0.00003 2.09995 A63 2.09460 0.00002 0.00006 0.00005 0.00011 2.09471 A64 2.09880 0.00002 0.00003 0.00007 0.00010 2.09890 A65 2.09157 -0.00001 -0.00002 -0.00006 -0.00008 2.09149 A66 2.09282 -0.00001 -0.00001 -0.00001 -0.00002 2.09279 A67 2.08782 -0.00001 -0.00003 -0.00005 -0.00008 2.08774 A68 2.09392 0.00002 0.00004 0.00007 0.00011 2.09404 A69 2.10144 -0.00000 -0.00001 -0.00002 -0.00003 2.10141 A70 2.10425 0.00002 0.00000 0.00007 0.00008 2.10433 A71 2.07933 0.00000 -0.00001 0.00003 0.00002 2.07934 A72 2.09961 -0.00002 0.00001 -0.00010 -0.00009 2.09951 A73 3.14208 -0.00002 -0.00087 0.00067 -0.00020 3.14189 A74 3.14166 -0.00003 -0.00014 -0.00095 -0.00109 3.14057 D1 -0.00414 -0.00006 0.00104 -0.00340 -0.00236 -0.00650 D2 3.08101 -0.00003 0.00058 -0.00222 -0.00164 3.07937 D3 0.00049 0.00005 -0.00106 0.00321 0.00215 0.00264 D4 3.13593 0.00001 -0.00044 0.00081 0.00037 3.13630 D5 -2.85175 0.00009 0.00012 0.00326 0.00338 -2.84837 D6 -0.76966 -0.00009 0.00035 0.00227 0.00262 -0.76704 D7 1.30897 0.00012 0.00026 0.00359 0.00385 1.31282 D8 0.00233 0.00006 0.00104 0.00037 0.00141 0.00373 D9 3.13664 0.00001 -0.00031 0.00067 0.00036 3.13700 D10 -0.01064 -0.00004 -0.00051 -0.00051 -0.00103 -0.01167 D11 3.13310 -0.00001 -0.00021 0.00024 0.00002 3.13312 D12 -0.01300 0.00002 0.00070 -0.00026 0.00044 -0.01256 D13 -3.04252 0.00002 0.00036 0.00020 0.00056 -3.04197 D14 0.00661 -0.00005 -0.00109 -0.00007 -0.00116 0.00545 D15 -3.12784 0.00000 0.00023 -0.00037 -0.00014 -3.12798 D16 0.01564 0.00002 -0.00012 0.00053 0.00041 0.01605 D17 -3.12798 -0.00002 -0.00040 -0.00018 -0.00058 -3.12856 D18 3.03303 0.00001 0.00023 -0.00002 0.00021 3.03324 D19 -0.11059 -0.00003 -0.00006 -0.00073 -0.00078 -0.11138 D20 1.76124 -0.00007 -0.00034 -0.00125 -0.00159 1.75964 D21 -0.34722 0.00000 0.00008 -0.00071 -0.00063 -0.34785 D22 -2.44000 0.00002 -0.00000 -0.00045 -0.00045 -2.44045 D23 -1.24429 -0.00007 -0.00071 -0.00072 -0.00143 -1.24573 D24 2.93043 0.00000 -0.00030 -0.00017 -0.00047 2.92996 D25 0.83766 0.00002 -0.00038 0.00009 -0.00029 0.83737 D26 0.00677 0.00004 -0.00071 0.00261 0.00190 0.00867 D27 -3.08102 0.00002 -0.00026 0.00145 0.00119 -3.07982 D28 -0.00649 -0.00000 -0.00011 -0.00014 -0.00025 -0.00673 D29 -3.13767 -0.00002 0.00011 -0.00079 -0.00068 -3.13835 D30 1.20917 0.00009 0.00540 0.00070 0.00610 1.21527 D31 -0.89366 0.00013 0.00517 0.00093 0.00611 -0.88755 D32 -2.94690 -0.00000 0.00460 0.00074 0.00534 -2.94155 D33 -2.99512 0.00001 0.00520 -0.00006 0.00514 -2.98999 D34 1.18523 0.00006 0.00497 0.00017 0.00515 1.19037 D35 -0.86801 -0.00007 0.00440 -0.00002 0.00438 -0.86363 D36 -0.89047 0.00001 0.00505 -0.00009 0.00496 -0.88551 D37 -2.99330 0.00005 0.00483 0.00014 0.00497 -2.98833 D38 1.23665 -0.00008 0.00426 -0.00005 0.00421 1.24085 D39 -0.06587 0.00002 -0.00144 0.00072 -0.00071 -0.06659 D40 -3.12230 0.00005 -0.00080 0.00168 0.00088 -3.12142 D41 1.96281 0.00005 -0.00122 0.00030 -0.00092 1.96189 D42 -1.09362 0.00008 -0.00057 0.00126 0.00068 -1.09294 D43 -2.20646 0.00003 -0.00072 -0.00018 -0.00090 -2.20736 D44 1.02030 0.00006 -0.00008 0.00078 0.00070 1.02100 D45 0.09873 0.00003 0.00001 0.00235 0.00236 0.10110 D46 -3.03068 0.00002 -0.00021 0.00201 0.00180 -3.02888 D47 -1.95376 -0.00004 0.00030 0.00244 0.00274 -1.95102 D48 1.20001 -0.00005 0.00008 0.00210 0.00218 1.20219 D49 2.23523 0.00010 -0.00013 0.00327 0.00313 2.23836 D50 -0.89418 0.00009 -0.00036 0.00292 0.00257 -0.89161 D51 -3.08709 0.00001 0.00016 0.00055 0.00072 -3.08637 D52 -0.00754 0.00003 -0.00043 0.00124 0.00082 -0.00672 D53 -0.02765 -0.00003 -0.00046 -0.00041 -0.00087 -0.02851 D54 3.05190 -0.00000 -0.00105 0.00029 -0.00076 3.05114 D55 0.04076 0.00005 -0.00084 0.00142 0.00058 0.04134 D56 3.13582 0.00000 -0.00030 -0.00013 -0.00043 3.13539 D57 -3.01705 0.00009 -0.00021 0.00234 0.00214 -3.01492 D58 0.07800 0.00003 0.00034 0.00080 0.00113 0.07913 D59 3.13540 0.00003 -0.00078 0.00180 0.00103 3.13642 D60 -0.05321 0.00000 0.00022 -0.00017 0.00005 -0.05316 D61 0.05352 0.00001 -0.00020 0.00115 0.00095 0.05447 D62 -3.13509 -0.00001 0.00079 -0.00082 -0.00002 -3.13511 D63 -3.10100 -0.00001 0.00111 -0.00160 -0.00049 -3.10149 D64 0.08522 -0.00001 0.00067 -0.00068 -0.00002 0.08521 D65 0.08830 0.00001 0.00010 0.00042 0.00052 0.08881 D66 -3.00866 0.00002 -0.00034 0.00133 0.00099 -3.00768 D67 -0.03888 -0.00001 -0.00022 -0.00007 -0.00029 -0.03917 D68 3.05581 -0.00002 0.00025 -0.00104 -0.00078 3.05503 D69 3.04990 -0.00007 0.00057 -0.00216 -0.00159 3.04832 D70 -0.04386 -0.00001 0.00001 -0.00055 -0.00054 -0.04440 D71 0.09179 -0.00004 -0.00038 -0.00151 -0.00188 0.08991 D72 -3.11084 -0.00002 -0.00086 -0.00025 -0.00111 -3.11195 D73 -3.06181 -0.00003 -0.00016 -0.00117 -0.00133 -3.06314 D74 0.01874 -0.00001 -0.00063 0.00009 -0.00055 0.01819 D75 0.00329 -0.00004 0.00092 -0.00252 -0.00160 0.00169 D76 3.13387 -0.00003 0.00069 -0.00183 -0.00114 3.13273 D77 -3.13159 0.00000 0.00024 0.00010 0.00034 -3.13124 D78 -0.00100 0.00001 0.00001 0.00079 0.00080 -0.00021 D79 -3.06999 -0.00001 -0.00037 -0.00095 -0.00133 -3.07132 D80 0.07228 -0.00001 -0.00035 -0.00097 -0.00132 0.07096 D81 0.08324 -0.00002 -0.00013 -0.00168 -0.00181 0.08143 D82 -3.05767 -0.00002 -0.00011 -0.00169 -0.00180 -3.05947 D83 -3.13849 0.00000 -0.00002 0.00007 0.00005 -3.13845 D84 0.00910 -0.00000 -0.00001 -0.00011 -0.00013 0.00897 D85 0.00242 0.00000 -0.00004 0.00008 0.00004 0.00246 D86 -3.13317 -0.00000 -0.00003 -0.00010 -0.00013 -3.13330 D87 3.13869 0.00000 0.00002 -0.00006 -0.00003 3.13866 D88 -0.00142 0.00000 -0.00003 0.00006 0.00003 -0.00139 D89 -0.00224 -0.00000 0.00005 -0.00007 -0.00003 -0.00227 D90 3.14084 0.00000 -0.00001 0.00005 0.00004 3.14087 D91 -0.00081 -0.00000 0.00001 -0.00004 -0.00002 -0.00084 D92 -3.14065 -0.00000 0.00001 -0.00008 -0.00007 -3.14072 D93 3.13490 0.00000 0.00000 0.00014 0.00015 3.13505 D94 -0.00494 0.00000 0.00001 0.00010 0.00010 -0.00484 D95 -0.00100 0.00000 0.00002 -0.00002 -0.00001 -0.00101 D96 3.14107 0.00000 -0.00001 -0.00000 -0.00001 3.14106 D97 3.13885 0.00000 0.00002 0.00002 0.00004 3.13889 D98 -0.00226 0.00000 -0.00001 0.00004 0.00003 -0.00223 D99 0.00118 0.00000 -0.00002 0.00003 0.00002 0.00120 D100 -3.14133 0.00000 -0.00000 0.00002 0.00001 -3.14132 D101 -3.14090 -0.00000 0.00001 0.00001 0.00002 -3.14087 D102 -0.00022 -0.00000 0.00002 -0.00000 0.00002 -0.00020 D103 0.00045 0.00000 -0.00002 0.00002 -0.00000 0.00045 D104 3.14054 -0.00000 0.00004 -0.00011 -0.00007 3.14048 D105 -3.14022 0.00000 -0.00003 0.00003 0.00001 -3.14021 D106 -0.00013 -0.00000 0.00003 -0.00009 -0.00006 -0.00019 Item Value Threshold Converged? Maximum Force 0.000237 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.033012 0.000006 NO RMS Displacement 0.005933 0.000004 NO Predicted change in Energy=-3.146445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230503 5.340416 7.762777 2 9 0 -0.205729 7.372202 1.427804 3 9 0 3.008714 10.094818 4.849230 4 8 0 2.758766 5.893997 5.088850 5 1 0 1.815015 5.705023 5.019048 6 7 0 4.872840 6.230104 1.523169 7 7 0 4.823769 8.233523 2.564260 8 7 0 4.704447 7.227632 3.458702 9 7 0 1.904038 7.714898 8.765869 10 7 0 -0.139629 9.175181 15.920562 11 6 0 4.925309 7.582679 1.423748 12 6 0 4.724014 6.045534 2.819268 13 6 0 4.443683 7.505318 4.846355 14 6 0 2.948850 7.286423 5.173045 15 6 0 2.062332 8.055011 4.150704 16 6 0 1.274270 7.347402 3.244033 17 6 0 0.550410 8.061102 2.306688 18 6 0 0.538153 9.453088 2.283941 19 6 0 1.351842 10.155893 3.155672 20 6 0 2.105541 9.440720 4.041994 21 6 0 2.596394 7.816001 6.500666 22 6 0 2.234575 7.101614 7.621061 23 6 0 1.790703 5.501449 9.373981 24 6 0 1.659460 6.847174 9.748304 25 6 0 1.276694 7.324664 11.082284 26 6 0 1.095898 6.441677 12.149833 27 6 0 0.731642 6.913538 13.396974 28 6 0 0.544174 8.284813 13.589923 29 6 0 0.724811 9.176846 12.528482 30 6 0 1.088584 8.694995 11.286256 31 6 0 0.167229 8.776166 14.876617 32 1 0 5.048776 8.101420 0.487698 33 1 0 4.630858 5.106234 3.335616 34 1 0 1.252117 6.268889 3.210841 35 1 0 -0.150945 9.942344 1.601920 36 1 0 2.609922 8.889991 6.620133 37 1 0 1.636661 4.628465 9.986346 38 1 0 1.242695 5.379513 12.019435 39 1 0 0.593540 6.228347 14.220037 40 1 0 0.578980 10.235783 12.682700 41 1 0 1.229971 9.373932 10.458784 42 1 0 4.725473 8.534277 5.033753 43 1 0 5.029648 6.836906 5.473635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084862 0.000000 3 F 5.630161 5.426918 0.000000 4 O 2.781259 4.937264 4.215067 0.000000 5 H 2.798861 4.445214 4.552368 0.965013 0.000000 6 N 6.834194 5.206280 5.428965 4.158889 4.674096 7 N 6.489968 5.227739 3.461204 4.013872 4.633778 8 N 5.311031 5.315569 3.609686 2.867340 3.619645 9 N 2.598256 7.643020 4.714275 4.191266 4.252786 10 N 9.320536 14.604627 11.546956 11.683016 11.606276 11 C 7.243826 5.135354 4.660268 4.580231 5.111330 12 C 5.581494 5.291369 4.843522 3.006021 3.662957 13 C 4.253291 5.772455 2.960516 2.343951 3.190733 14 C 3.318084 4.897505 2.827636 1.407861 1.951953 15 C 4.521546 3.608949 2.354653 2.456648 2.517465 16 C 5.036012 2.343011 3.623982 2.778392 2.478001 17 C 6.324061 1.348616 4.079679 4.160962 3.808835 18 C 7.056611 2.369898 3.618866 5.046361 4.812398 19 C 6.722074 3.627739 2.370040 4.886754 4.847364 20 C 5.538261 4.056442 1.376661 3.755244 3.872270 21 C 2.802735 5.812296 2.844338 2.390333 2.694805 22 C 1.766894 6.662187 4.152302 2.853982 2.982779 23 C 1.677895 8.403998 6.561705 4.410623 4.359757 24 C 2.557093 8.543143 6.030639 4.881346 4.867707 25 C 3.983229 9.767744 7.037373 6.337555 6.298878 26 C 4.663299 10.840757 8.384695 7.274790 7.204713 27 C 6.038665 12.014577 9.400508 8.612412 8.533690 28 C 6.743056 12.219344 9.260119 9.104322 9.040479 29 C 6.300575 11.284843 8.064106 8.382255 8.344681 30 C 4.997207 10.030658 6.861611 7.003067 6.981800 31 C 8.165059 13.527038 10.505302 10.527267 10.455562 32 H 8.276025 5.387521 5.211377 5.593519 6.060780 33 H 5.041459 5.671590 5.459703 2.683119 3.334886 34 H 4.747570 2.553789 4.517486 2.436688 1.975958 35 H 8.050168 2.576615 4.533400 6.083931 5.787629 36 H 3.748209 6.098512 2.178702 3.367932 3.652310 37 H 2.409104 9.174483 7.625845 5.181328 5.085749 38 H 4.369946 10.874345 8.761550 7.113099 7.031282 39 H 6.720436 12.868118 10.420877 9.390345 9.296455 40 H 7.134268 11.639954 8.202849 9.014940 8.988166 41 H 4.953661 9.360916 5.928802 6.579009 6.587404 42 H 4.886020 6.218523 2.327359 3.292726 4.059021 43 H 3.913422 6.638107 3.884333 2.488783 3.438266 6 7 8 9 10 6 N 0.000000 7 N 2.258311 0.000000 8 N 2.183966 1.351326 0.000000 9 N 7.967126 6.874136 6.020443 0.000000 10 N 15.526856 14.279805 13.511328 7.582786 0.000000 11 C 1.357239 1.317071 2.077468 7.940547 15.438499 12 C 1.317607 2.205057 1.344104 6.789779 14.321090 13 C 3.585235 2.425429 1.438988 4.675073 12.100961 14 C 4.259007 3.349340 2.454496 3.766113 11.340866 15 C 4.258307 3.189703 2.853804 4.630387 12.026345 16 C 4.142395 3.721054 3.438974 5.569769 12.885428 17 C 4.759187 4.284585 4.390653 6.608569 13.676801 18 C 5.454898 4.464574 4.867312 6.848528 13.656283 19 C 5.520355 4.012425 4.461670 6.143100 12.889092 20 C 4.930566 3.321112 3.462990 5.033295 12.091802 21 C 5.698487 4.542116 3.747481 2.370806 9.902910 22 C 6.701064 5.792787 4.841630 1.340133 8.877964 23 C 8.465563 7.939523 6.816168 2.298261 7.751143 24 C 8.852086 7.971531 6.998270 1.333395 6.837624 25 C 10.271660 9.271704 8.359301 2.431383 5.370225 26 C 11.279895 10.439873 9.443257 3.704780 4.818399 27 C 12.593802 11.654852 10.707525 4.843948 3.498948 28 C 12.983287 11.827207 11.003052 5.044357 2.586932 29 C 12.124617 10.815592 10.094446 4.205369 3.500495 30 C 10.757051 9.499357 8.746326 2.824519 4.818286 31 C 14.385401 13.174671 12.383581 6.440810 1.158964 32 H 2.145921 2.092890 3.115916 8.863796 16.317040 33 H 2.146300 3.226786 2.126240 6.612740 14.060396 34 H 3.994919 4.127293 3.591546 5.777047 13.111845 35 H 6.247028 5.347331 5.864481 7.778601 14.339183 36 H 6.178579 4.667138 4.140666 2.546232 9.702543 37 H 9.201275 8.845420 7.666623 3.329733 7.683928 38 H 11.138808 10.505703 9.417293 4.059198 5.615755 39 H 13.398614 12.560760 11.563064 5.803032 3.480395 40 H 12.610227 11.153928 10.542798 4.842748 3.482101 41 H 10.148860 8.748681 8.104303 2.464289 5.634388 42 H 4.201801 2.489681 2.046594 4.749796 11.941632 43 H 3.999872 3.233788 2.078070 4.623755 11.888113 11 12 13 14 15 11 C 0.000000 12 C 2.085859 0.000000 13 C 3.457193 2.513690 0.000000 14 C 4.248692 3.198637 1.545693 0.000000 15 C 3.981962 3.590999 2.541048 1.556220 0.000000 16 C 4.086426 3.711606 3.554933 2.555195 1.394204 17 C 4.488676 4.663070 4.681493 3.816889 2.384605 18 C 4.846183 5.423968 5.060922 4.341983 2.786134 19 C 4.731877 5.327266 4.409471 3.854099 2.430759 20 C 4.273010 4.458559 3.140014 2.575159 1.390639 21 C 5.590472 4.605867 2.499149 1.472160 2.421708 22 C 6.773342 5.510883 3.569612 2.556780 3.603056 23 C 8.795651 7.201709 5.617223 4.709066 5.820402 24 C 8.972455 7.618770 5.675752 4.773726 5.740583 25 C 10.327936 9.044204 6.996375 6.141390 7.014088 26 C 11.446185 10.018962 8.104307 7.267916 8.217232 27 C 12.704044 11.339327 9.340372 8.525730 9.411015 28 C 12.950025 11.768282 9.605403 8.810397 9.563288 29 C 11.979176 10.957535 8.697074 7.913438 8.557724 30 C 10.640806 9.587799 7.358284 6.543395 7.230067 31 C 14.319337 13.175747 10.977671 10.203727 10.915891 32 H 1.077277 3.125437 4.440649 5.198691 4.726374 33 H 3.142407 1.075908 2.841298 3.310366 3.994619 34 H 4.290930 3.501040 3.793383 2.786489 2.174861 35 H 5.600725 6.358640 6.129932 5.423613 3.867418 36 H 5.837165 5.196816 2.902807 2.186404 2.663667 37 H 9.636424 7.931383 6.524965 5.652827 6.780644 38 H 11.431717 9.859322 8.137472 7.308921 8.351468 39 H 13.577313 12.127315 10.213724 9.408245 10.338545 40 H 12.356922 11.490291 9.154216 8.408919 8.930344 41 H 9.924513 9.035971 6.731940 5.937278 6.498019 42 H 3.738664 3.331334 1.083180 2.175530 2.846364 43 H 4.119301 2.786637 1.087938 2.149916 3.469710 16 17 18 19 20 16 C 0.000000 17 C 1.382735 0.000000 18 C 2.428489 1.392226 0.000000 19 C 2.810951 2.398169 1.384175 0.000000 20 C 2.389505 2.707963 2.355336 1.365687 0.000000 21 C 3.545879 4.672855 4.969626 4.267668 2.987594 22 C 4.487869 5.656818 6.073889 5.481563 4.277592 23 C 6.422655 7.618187 8.212977 7.779705 6.636797 24 C 6.534840 7.621106 7.985288 7.382753 6.283903 25 C 7.838284 8.836340 9.082206 8.417403 7.397997 26 C 8.953514 9.990375 10.330319 9.734261 8.703487 27 C 10.176684 11.150973 11.401152 10.760194 9.787232 28 C 10.413896 11.285455 11.366184 10.631409 9.743559 29 C 9.478911 10.283986 10.249964 9.444642 8.602123 30 C 8.156459 9.017987 9.050931 8.264981 7.353206 31 C 11.772166 12.596081 12.616310 11.861176 11.026683 32 H 4.734218 4.852386 5.039763 5.000627 4.805141 33 H 4.037067 5.141984 6.062293 6.023569 5.065962 34 H 1.079251 2.126479 3.392346 3.888674 3.388165 35 H 3.385484 2.127832 1.085993 2.172123 3.361149 36 H 3.944818 4.851232 4.838581 3.897148 2.684121 37 H 7.278923 8.481750 9.154821 8.791569 7.662439 38 H 8.993401 10.099882 10.576872 10.069359 8.993190 39 H 11.053883 12.053577 12.364158 11.765237 10.779519 40 H 9.895180 10.601494 10.428253 9.558658 8.810466 41 H 7.494091 8.285046 8.204446 7.345866 6.476594 42 H 4.064796 5.009184 5.093066 4.187865 2.944362 43 H 4.397112 5.620656 6.098531 5.469449 4.168914 21 22 23 24 25 21 C 0.000000 22 C 1.377152 0.000000 23 C 3.776537 2.414597 0.000000 24 C 3.516194 2.218256 1.402968 0.000000 25 C 4.793145 3.598243 2.550807 1.467654 0.000000 26 C 6.004443 4.716129 3.011999 2.499874 1.397145 27 C 7.200751 5.971211 4.393186 3.765375 2.413275 28 C 7.395198 6.315436 5.203376 4.250730 2.783294 29 C 6.456724 5.537938 4.959390 3.745708 2.413844 30 C 5.093917 4.157621 3.787942 2.470959 1.398141 31 C 8.773785 7.727945 6.605940 5.678676 4.211262 32 H 6.500110 7.733318 9.815341 9.940795 11.272852 33 H 4.636748 5.299883 6.684649 7.278918 8.728271 34 H 3.876027 4.594420 6.234046 6.575618 7.941969 35 H 6.005574 7.070397 9.159502 8.900630 9.938194 36 H 1.080698 2.083515 4.442636 3.855117 4.913098 37 H 4.819900 3.473980 1.077413 2.231558 2.932600 38 H 6.182700 4.826505 2.704368 2.736011 2.159403 39 H 8.131467 6.855805 5.044386 4.638483 3.393244 40 H 6.938504 6.179337 5.901679 4.610942 3.394518 41 H 4.467768 3.771648 4.060461 2.659651 2.142530 42 H 2.683417 3.866686 6.053800 5.871434 7.066963 43 H 2.816761 3.534677 5.242796 5.443443 6.766056 26 27 28 29 30 26 C 0.000000 27 C 1.382280 0.000000 28 C 2.403208 1.397416 0.000000 29 C 2.786078 2.424230 1.398217 0.000000 30 C 2.413143 2.784983 2.402398 1.381172 0.000000 31 C 3.707778 2.444849 1.427969 2.446462 3.707583 32 H 12.425191 13.663752 13.856168 12.838757 11.517131 33 H 9.590087 10.940803 11.487174 10.785911 9.414860 34 H 8.942026 10.219774 10.596720 9.775106 8.433567 35 H 11.183369 12.209665 12.121997 10.988298 9.842696 36 H 6.234107 7.304785 7.294624 6.208423 4.911741 37 H 2.874167 4.203927 5.248636 5.289772 4.304279 38 H 1.080160 2.124152 3.375668 3.866144 3.399076 39 H 2.140938 1.079810 2.151403 3.401799 3.864775 40 H 3.866057 3.401589 2.151871 1.079999 2.140976 41 H 3.387586 3.864562 3.385341 2.139552 1.079655 42 H 8.257807 9.408557 9.526465 8.519927 7.235094 43 H 7.759009 9.014324 9.385630 8.589401 7.264368 31 32 33 34 35 31 C 0.000000 32 H 15.209397 0.000000 33 H 12.906862 4.154086 0.000000 34 H 11.981391 5.018794 3.575364 0.000000 35 H 13.329620 5.627397 7.018498 4.248704 0.000000 36 H 8.610995 6.646549 5.402689 4.509665 5.823427 37 H 6.578556 10.673718 7.309288 6.981857 10.086201 38 H 4.566987 12.444918 9.325398 8.853384 11.458022 39 H 2.665375 14.557975 11.663177 11.028951 13.174403 40 H 2.667076 13.162547 11.406050 10.291038 11.108671 41 H 4.583011 10.752911 8.973227 7.885078 8.981874 42 H 10.849795 4.578046 3.826761 4.529811 6.126956 43 H 10.761966 5.143824 2.779458 4.439889 7.174432 36 37 38 39 40 36 H 0.000000 37 H 5.517175 0.000000 38 H 6.583709 2.202892 0.000000 39 H 8.301125 4.644551 2.446338 0.000000 40 H 6.533804 6.311183 4.946089 4.292221 0.000000 41 H 4.107761 4.786235 4.288493 4.944368 2.472323 42 H 2.668087 7.023126 8.419146 10.333343 8.865377 43 H 3.374120 6.062519 7.701461 9.825932 9.128605 41 42 43 41 H 0.000000 42 H 6.508034 0.000000 43 H 6.762082 1.779630 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352881 0.0584657 0.0556579 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2422969999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2071059150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000004 -0.000833 0.000591 Rot= 1.000000 0.000027 0.000018 0.000017 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3375 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1964 731. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591265 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000039828 0.000074811 0.000053927 2 9 -0.000020799 -0.000030860 -0.000055106 3 9 -0.000024926 0.000016931 -0.000022623 4 8 -0.000002022 0.000014086 0.000007084 5 1 0.000007535 0.000019507 0.000008599 6 7 -0.000077183 0.000124894 -0.000052015 7 7 -0.000031764 -0.000210637 -0.000091233 8 7 0.000078738 -0.000090493 0.000121808 9 7 0.000033502 0.000007664 0.000052907 10 7 0.000027268 0.000002258 0.000011571 11 6 0.000093744 0.000145004 -0.000247922 12 6 -0.000002673 0.000043933 0.000219955 13 6 -0.000018155 0.000007609 0.000009582 14 6 -0.000181690 0.000055058 0.000047380 15 6 0.000105311 -0.000040857 0.000015171 16 6 0.000035019 0.000033221 -0.000000225 17 6 -0.000024043 0.000139416 0.000018867 18 6 -0.000007020 -0.000138373 0.000019592 19 6 -0.000001003 0.000081509 0.000031730 20 6 0.000005065 -0.000051535 -0.000021166 21 6 0.000009002 -0.000085128 -0.000008705 22 6 -0.000013455 -0.000078557 -0.000059797 23 6 -0.000039292 -0.000011601 -0.000118047 24 6 0.000000114 0.000040190 0.000075658 25 6 0.000007519 0.000027933 -0.000008986 26 6 0.000010339 0.000005299 -0.000073485 27 6 -0.000011742 0.000060537 0.000042856 28 6 0.000032461 -0.000037040 -0.000015064 29 6 -0.000013502 0.000010575 0.000051812 30 6 0.000033509 -0.000087912 -0.000048720 31 6 -0.000049336 0.000007145 0.000012676 32 1 0.000004656 0.000005168 -0.000041601 33 1 -0.000004299 -0.000016140 0.000035907 34 1 -0.000014610 -0.000006279 0.000032629 35 1 -0.000001441 -0.000002469 -0.000015920 36 1 -0.000023160 -0.000006734 0.000015788 37 1 0.000002072 -0.000020260 0.000003769 38 1 -0.000002352 -0.000012787 -0.000008501 39 1 0.000001416 0.000002578 0.000003521 40 1 0.000005535 -0.000005692 0.000004847 41 1 0.000004308 0.000008379 -0.000010364 42 1 0.000036041 0.000007984 -0.000014166 43 1 -0.000008518 -0.000008333 0.000016010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247922 RMS 0.000059437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219876 RMS 0.000045608 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 DE= -1.56D-06 DEPred=-3.15D-06 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.99D-02 DXMaxT set to 1.54D-01 ITU= 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00432 0.00657 0.01066 0.01206 0.01235 Eigenvalues --- 0.01339 0.01475 0.01628 0.01706 0.01743 Eigenvalues --- 0.01833 0.01844 0.01891 0.02056 0.02105 Eigenvalues --- 0.02122 0.02125 0.02136 0.02184 0.02189 Eigenvalues --- 0.02193 0.02223 0.02225 0.02233 0.02255 Eigenvalues --- 0.02257 0.02259 0.02277 0.02292 0.02357 Eigenvalues --- 0.02389 0.02502 0.02530 0.02552 0.02920 Eigenvalues --- 0.03444 0.05422 0.05518 0.06357 0.06900 Eigenvalues --- 0.08077 0.08319 0.09194 0.11387 0.12699 Eigenvalues --- 0.15821 0.15950 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16027 0.16066 Eigenvalues --- 0.16217 0.17297 0.18796 0.22014 0.22039 Eigenvalues --- 0.22727 0.22962 0.23390 0.23520 0.23592 Eigenvalues --- 0.23757 0.24007 0.24875 0.24948 0.24952 Eigenvalues --- 0.24995 0.25126 0.25537 0.25737 0.25859 Eigenvalues --- 0.27799 0.28118 0.28923 0.33297 0.34347 Eigenvalues --- 0.34878 0.34988 0.35437 0.35614 0.35720 Eigenvalues --- 0.35832 0.35880 0.35936 0.35957 0.36014 Eigenvalues --- 0.36157 0.36304 0.36374 0.36937 0.37356 Eigenvalues --- 0.40394 0.41309 0.42139 0.42288 0.42934 Eigenvalues --- 0.43557 0.44363 0.44855 0.46092 0.46274 Eigenvalues --- 0.46851 0.47070 0.47266 0.47441 0.48944 Eigenvalues --- 0.49019 0.50007 0.52020 0.52235 0.52570 Eigenvalues --- 0.53668 0.54203 0.54641 0.56498 0.57059 Eigenvalues --- 0.60744 0.68666 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.36763160D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87022 0.36778 -0.22728 -0.00008 0.01561 RFO-DIIS coefs: -0.02625 Iteration 1 RMS(Cart)= 0.00384907 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33895 -0.00007 0.00009 -0.00020 -0.00011 3.33884 R2 3.17076 -0.00007 0.00005 -0.00026 -0.00021 3.17055 R3 2.54852 0.00006 -0.00005 0.00012 0.00007 2.54858 R4 2.60151 -0.00002 -0.00001 0.00014 0.00013 2.60164 R5 1.82361 -0.00001 -0.00001 -0.00003 -0.00004 1.82357 R6 2.66047 -0.00003 0.00011 -0.00004 0.00008 2.66055 R7 2.56481 -0.00001 0.00003 -0.00002 0.00001 2.56481 R8 2.48992 0.00022 -0.00015 0.00032 0.00017 2.49008 R9 2.55364 0.00012 -0.00010 0.00019 0.00009 2.55373 R10 2.48890 0.00003 -0.00002 0.00003 0.00001 2.48891 R11 2.53999 -0.00013 0.00007 -0.00018 -0.00011 2.53988 R12 2.71929 0.00006 -0.00006 0.00015 0.00009 2.71938 R13 2.53248 0.00004 -0.00003 0.00012 0.00010 2.53258 R14 2.51975 -0.00000 0.00001 -0.00006 -0.00005 2.51970 R15 2.19012 0.00000 0.00000 0.00001 0.00001 2.19013 R16 2.03576 0.00004 -0.00004 0.00009 0.00005 2.03581 R17 2.03317 0.00003 -0.00001 0.00003 0.00002 2.03319 R18 2.92094 0.00009 0.00004 0.00016 0.00020 2.92114 R19 2.04691 0.00002 -0.00003 0.00005 0.00002 2.04693 R20 2.05590 0.00001 -0.00003 0.00004 0.00001 2.05591 R21 2.94083 -0.00004 0.00010 -0.00048 -0.00037 2.94046 R22 2.78198 -0.00006 0.00004 -0.00006 -0.00001 2.78197 R23 2.63466 -0.00002 -0.00002 -0.00006 -0.00008 2.63458 R24 2.62793 0.00001 0.00010 -0.00010 -0.00000 2.62792 R25 2.61299 0.00002 -0.00000 0.00004 0.00004 2.61303 R26 2.03949 0.00001 0.00000 0.00001 0.00001 2.03950 R27 2.63093 -0.00011 0.00007 -0.00022 -0.00015 2.63077 R28 2.61571 0.00004 -0.00006 0.00018 0.00012 2.61583 R29 2.05223 0.00001 -0.00001 0.00002 0.00001 2.05224 R30 2.58077 0.00003 -0.00007 0.00006 -0.00001 2.58077 R31 2.60244 -0.00004 -0.00003 -0.00011 -0.00014 2.60230 R32 2.04222 -0.00001 -0.00002 0.00001 -0.00001 2.04221 R33 2.65123 0.00003 -0.00003 0.00014 0.00011 2.65134 R34 2.03602 0.00002 -0.00002 0.00004 0.00003 2.03604 R35 2.77346 -0.00005 0.00004 -0.00010 -0.00005 2.77341 R36 2.64022 -0.00003 0.00002 -0.00005 -0.00003 2.64019 R37 2.64210 -0.00006 0.00004 -0.00011 -0.00007 2.64203 R38 2.61213 0.00006 -0.00003 0.00012 0.00009 2.61222 R39 2.04121 0.00001 -0.00001 0.00001 -0.00000 2.04120 R40 2.64073 -0.00004 0.00003 -0.00007 -0.00005 2.64068 R41 2.04055 0.00000 -0.00000 -0.00001 -0.00001 2.04053 R42 2.64225 -0.00001 0.00001 -0.00001 -0.00000 2.64224 R43 2.69847 0.00003 -0.00003 0.00005 0.00002 2.69849 R44 2.61004 0.00006 -0.00004 0.00009 0.00006 2.61009 R45 2.04090 -0.00000 -0.00000 -0.00002 -0.00002 2.04088 R46 2.04025 0.00001 -0.00001 0.00003 0.00002 2.04027 A1 1.55275 0.00001 -0.00004 0.00008 0.00005 1.55280 A2 1.90715 -0.00003 -0.00001 -0.00017 -0.00017 1.90697 A3 1.78853 0.00012 -0.00026 0.00050 0.00025 1.78878 A4 1.78456 0.00021 -0.00037 0.00080 0.00042 1.78498 A5 1.91610 -0.00010 0.00020 -0.00043 -0.00023 1.91586 A6 2.10673 0.00017 -0.00012 0.00037 0.00025 2.10698 A7 2.25378 -0.00007 -0.00009 0.00005 -0.00005 2.25374 A8 1.95718 -0.00002 -0.00001 0.00005 0.00004 1.95722 A9 2.01092 -0.00022 0.00040 -0.00083 -0.00044 2.01048 A10 2.15071 0.00009 -0.00017 0.00033 0.00017 2.15088 A11 2.12152 0.00012 -0.00022 0.00050 0.00027 2.12180 A12 1.92454 -0.00001 0.00003 -0.00003 0.00000 1.92455 A13 2.21951 0.00003 -0.00006 0.00014 0.00008 2.21959 A14 2.13913 -0.00002 0.00003 -0.00011 -0.00009 2.13904 A15 1.93022 0.00002 -0.00002 0.00006 0.00004 1.93026 A16 1.87864 -0.00000 0.00022 -0.00022 0.00000 1.87865 A17 1.91755 -0.00002 -0.00025 0.00019 -0.00006 1.91749 A18 1.92789 0.00004 0.00019 -0.00003 0.00016 1.92805 A19 1.88810 -0.00004 -0.00014 0.00005 -0.00009 1.88802 A20 1.92171 -0.00000 -0.00000 -0.00005 -0.00005 1.92166 A21 1.83174 0.00000 -0.00020 0.00008 -0.00012 1.83162 A22 1.95225 -0.00002 -0.00005 0.00002 -0.00003 1.95222 A23 1.95778 -0.00006 -0.00015 -0.00056 -0.00071 1.95706 A24 1.91998 -0.00000 0.00028 -0.00025 0.00003 1.92001 A25 1.95109 0.00000 0.00009 -0.00012 -0.00003 1.95106 A26 1.85292 0.00008 0.00005 0.00080 0.00084 1.85376 A27 2.09272 -0.00008 -0.00005 0.00002 -0.00003 2.09269 A28 2.12443 0.00012 0.00007 0.00012 0.00019 2.12462 A29 2.06288 -0.00004 -0.00002 -0.00013 -0.00015 2.06273 A30 2.06551 0.00004 0.00005 0.00002 0.00007 2.06558 A31 2.13980 -0.00004 -0.00002 -0.00010 -0.00011 2.13968 A32 2.07625 -0.00000 -0.00005 0.00010 0.00006 2.07631 A33 2.06194 0.00000 -0.00002 -0.00000 -0.00002 2.06192 A34 2.08880 0.00001 0.00002 0.00004 0.00006 2.08886 A35 2.13146 -0.00001 -0.00001 -0.00003 -0.00004 2.13142 A36 2.08540 0.00002 -0.00009 0.00022 0.00013 2.08554 A37 2.05588 -0.00002 0.00005 -0.00018 -0.00013 2.05576 A38 2.14097 0.00000 0.00003 -0.00003 -0.00000 2.14097 A39 2.05698 -0.00002 0.00016 -0.00041 -0.00025 2.05673 A40 2.03532 0.00003 0.00011 -0.00019 -0.00008 2.03524 A41 2.08726 -0.00005 -0.00004 -0.00009 -0.00013 2.08713 A42 2.15964 0.00001 -0.00008 0.00031 0.00023 2.15987 A43 2.22683 -0.00014 -0.00004 -0.00036 -0.00040 2.22643 A44 2.04226 0.00009 0.00003 0.00023 0.00025 2.04251 A45 2.01404 0.00005 0.00001 0.00013 0.00015 2.01419 A46 1.96825 0.00001 0.00001 -0.00005 -0.00004 1.96821 A47 2.19312 -0.00007 -0.00002 -0.00010 -0.00012 2.19300 A48 2.12045 0.00006 0.00000 0.00016 0.00016 2.12061 A49 1.95280 0.00001 0.00001 0.00005 0.00006 1.95286 A50 2.10074 -0.00002 0.00001 -0.00004 -0.00004 2.10071 A51 2.22961 0.00000 -0.00002 -0.00000 -0.00002 2.22959 A52 1.99377 -0.00002 0.00002 -0.00012 -0.00010 1.99366 A53 2.10111 0.00000 0.00000 0.00004 0.00004 2.10115 A54 2.18826 0.00002 -0.00002 0.00008 0.00006 2.18832 A55 2.12073 -0.00000 -0.00000 0.00005 0.00005 2.12078 A56 2.07894 -0.00000 0.00001 -0.00006 -0.00005 2.07890 A57 2.08351 0.00000 -0.00001 0.00001 0.00000 2.08351 A58 2.10337 -0.00000 0.00000 -0.00001 -0.00001 2.10336 A59 2.10788 -0.00000 0.00001 -0.00000 0.00001 2.10790 A60 2.07192 0.00001 -0.00002 0.00001 -0.00000 2.07191 A61 2.08852 0.00001 -0.00001 0.00002 0.00001 2.08853 A62 2.09995 0.00000 -0.00001 0.00002 0.00001 2.09996 A63 2.09471 -0.00001 0.00002 -0.00004 -0.00002 2.09469 A64 2.09890 -0.00001 0.00001 -0.00003 -0.00002 2.09888 A65 2.09149 0.00001 -0.00000 0.00001 0.00001 2.09150 A66 2.09279 0.00000 -0.00001 0.00002 0.00001 2.09280 A67 2.08774 0.00000 -0.00001 0.00001 0.00000 2.08774 A68 2.09404 -0.00001 0.00001 -0.00003 -0.00001 2.09403 A69 2.10141 0.00000 -0.00000 0.00001 0.00001 2.10142 A70 2.10433 0.00000 0.00001 0.00001 0.00001 2.10434 A71 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A72 2.09951 -0.00000 -0.00000 -0.00001 -0.00001 2.09950 A73 3.14189 -0.00000 -0.00066 0.00054 -0.00012 3.14176 A74 3.14057 0.00004 0.00031 0.00090 0.00121 3.14178 D1 -0.00650 0.00004 0.00057 0.00043 0.00100 -0.00550 D2 3.07937 0.00003 0.00041 0.00064 0.00105 3.08042 D3 0.00264 -0.00004 -0.00063 -0.00040 -0.00103 0.00161 D4 3.13630 -0.00001 -0.00026 0.00007 -0.00018 3.13612 D5 -2.84837 -0.00001 0.00032 0.00030 0.00063 -2.84775 D6 -0.76704 -0.00002 0.00051 0.00006 0.00057 -0.76647 D7 1.31282 0.00002 0.00043 0.00071 0.00114 1.31396 D8 0.00373 -0.00004 -0.00079 0.00047 -0.00032 0.00342 D9 3.13700 -0.00001 0.00009 -0.00017 -0.00008 3.13692 D10 -0.01167 0.00003 0.00050 -0.00018 0.00033 -0.01134 D11 3.13312 0.00001 0.00019 -0.00017 0.00002 3.13314 D12 -0.01256 -0.00001 -0.00037 0.00041 0.00005 -0.01251 D13 -3.04197 0.00001 -0.00030 0.00059 0.00029 -3.04168 D14 0.00545 0.00003 0.00073 -0.00056 0.00017 0.00562 D15 -3.12798 -0.00000 -0.00014 0.00008 -0.00006 -3.12803 D16 0.01605 -0.00002 -0.00009 -0.00016 -0.00025 0.01580 D17 -3.12856 0.00000 0.00020 -0.00016 0.00003 -3.12853 D18 3.03324 -0.00002 -0.00017 -0.00033 -0.00050 3.03274 D19 -0.11138 0.00000 0.00012 -0.00033 -0.00021 -0.11159 D20 1.75964 0.00003 0.00051 -0.00043 0.00008 1.75973 D21 -0.34785 -0.00003 0.00015 -0.00029 -0.00014 -0.34799 D22 -2.44045 -0.00001 0.00016 -0.00020 -0.00004 -2.44049 D23 -1.24573 0.00005 0.00057 -0.00019 0.00038 -1.24534 D24 2.92996 -0.00001 0.00021 -0.00005 0.00016 2.93013 D25 0.83737 0.00001 0.00023 0.00003 0.00026 0.83763 D26 0.00867 -0.00003 -0.00035 -0.00033 -0.00068 0.00799 D27 -3.07982 -0.00002 -0.00019 -0.00053 -0.00072 -3.08054 D28 -0.00673 -0.00000 -0.00014 0.00002 -0.00012 -0.00685 D29 -3.13835 0.00000 0.00013 -0.00008 0.00005 -3.13830 D30 1.21527 -0.00003 -0.00297 0.00010 -0.00287 1.21240 D31 -0.88755 -0.00000 -0.00294 0.00016 -0.00278 -0.89034 D32 -2.94155 -0.00010 -0.00324 -0.00059 -0.00383 -2.94538 D33 -2.98999 0.00001 -0.00259 -0.00015 -0.00274 -2.99273 D34 1.19037 0.00003 -0.00256 -0.00009 -0.00265 1.18772 D35 -0.86363 -0.00007 -0.00285 -0.00085 -0.00370 -0.86733 D36 -0.88551 0.00000 -0.00256 -0.00020 -0.00277 -0.88827 D37 -2.98833 0.00003 -0.00254 -0.00014 -0.00268 -2.99101 D38 1.24085 -0.00007 -0.00283 -0.00090 -0.00373 1.23713 D39 -0.06659 -0.00000 -0.00169 0.00081 -0.00088 -0.06747 D40 -3.12142 -0.00001 -0.00175 0.00065 -0.00110 -3.12252 D41 1.96189 -0.00001 -0.00180 0.00077 -0.00103 1.96086 D42 -1.09294 -0.00002 -0.00186 0.00061 -0.00125 -1.09420 D43 -2.20736 0.00003 -0.00151 0.00096 -0.00054 -2.20790 D44 1.02100 0.00002 -0.00157 0.00080 -0.00076 1.02023 D45 0.10110 -0.00001 0.00013 0.00015 0.00028 0.10138 D46 -3.02888 -0.00001 0.00009 -0.00008 0.00002 -3.02886 D47 -1.95102 0.00003 0.00043 0.00050 0.00093 -1.95009 D48 1.20219 0.00002 0.00039 0.00027 0.00066 1.20285 D49 2.23836 -0.00002 0.00000 0.00037 0.00038 2.23874 D50 -0.89161 -0.00002 -0.00003 0.00014 0.00011 -0.89150 D51 -3.08637 -0.00001 0.00008 -0.00032 -0.00024 -3.08661 D52 -0.00672 -0.00000 -0.00008 0.00016 0.00007 -0.00665 D53 -0.02851 0.00000 0.00015 -0.00015 -0.00001 -0.02852 D54 3.05114 0.00002 -0.00002 0.00033 0.00030 3.05144 D55 0.04134 0.00000 0.00027 -0.00020 0.00007 0.04141 D56 3.13539 0.00001 -0.00016 0.00057 0.00042 3.13581 D57 -3.01492 -0.00001 0.00021 -0.00037 -0.00015 -3.01507 D58 0.07913 0.00001 -0.00021 0.00041 0.00019 0.07933 D59 3.13642 -0.00001 0.00012 -0.00023 -0.00010 3.13632 D60 -0.05316 -0.00001 -0.00001 -0.00002 -0.00003 -0.05319 D61 0.05447 -0.00002 0.00028 -0.00068 -0.00040 0.05407 D62 -3.13511 -0.00002 0.00015 -0.00048 -0.00033 -3.13544 D63 -3.10149 0.00001 -0.00021 0.00021 -0.00001 -3.10150 D64 0.08521 0.00000 -0.00001 -0.00018 -0.00019 0.08501 D65 0.08881 0.00000 -0.00008 0.00000 -0.00008 0.08874 D66 -3.00768 -0.00001 0.00012 -0.00039 -0.00026 -3.00794 D67 -0.03917 0.00001 0.00002 0.00022 0.00024 -0.03893 D68 3.05503 0.00001 -0.00019 0.00062 0.00043 3.05545 D69 3.04832 0.00000 -0.00031 0.00036 0.00005 3.04837 D70 -0.04440 -0.00001 0.00013 -0.00044 -0.00031 -0.04471 D71 0.08991 -0.00002 0.00015 -0.00134 -0.00119 0.08872 D72 -3.11195 -0.00003 -0.00003 -0.00112 -0.00114 -3.11309 D73 -3.06314 -0.00002 0.00019 -0.00111 -0.00093 -3.06407 D74 0.01819 -0.00003 0.00001 -0.00089 -0.00088 0.01731 D75 0.00169 0.00003 0.00059 0.00031 0.00090 0.00259 D76 3.13273 0.00003 0.00030 0.00042 0.00072 3.13345 D77 -3.13124 -0.00000 0.00018 -0.00021 -0.00003 -3.13127 D78 -0.00021 -0.00001 -0.00011 -0.00009 -0.00020 -0.00041 D79 -3.07132 -0.00002 -0.00028 -0.00104 -0.00132 -3.07264 D80 0.07096 -0.00002 -0.00023 -0.00110 -0.00133 0.06963 D81 0.08143 -0.00001 0.00003 -0.00116 -0.00113 0.08030 D82 -3.05947 -0.00001 0.00007 -0.00122 -0.00114 -3.06062 D83 -3.13845 -0.00000 0.00002 -0.00006 -0.00004 -3.13848 D84 0.00897 -0.00000 0.00001 -0.00013 -0.00012 0.00885 D85 0.00246 -0.00000 -0.00003 0.00000 -0.00002 0.00244 D86 -3.13330 -0.00000 -0.00004 -0.00007 -0.00011 -3.13342 D87 3.13866 0.00000 -0.00002 0.00004 0.00002 3.13867 D88 -0.00139 0.00000 -0.00003 0.00004 0.00002 -0.00137 D89 -0.00227 0.00000 0.00002 -0.00001 0.00001 -0.00226 D90 3.14087 -0.00000 0.00002 -0.00002 0.00000 3.14088 D91 -0.00084 0.00000 0.00002 0.00001 0.00003 -0.00081 D92 -3.14072 0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D93 3.13505 0.00000 0.00003 0.00008 0.00011 3.13516 D94 -0.00484 0.00000 0.00001 0.00006 0.00007 -0.00477 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14106 -0.00000 -0.00004 -0.00000 -0.00004 3.14102 D97 3.13889 0.00000 0.00002 0.00001 0.00003 3.13891 D98 -0.00223 -0.00000 -0.00001 0.00002 0.00000 -0.00223 D99 0.00120 -0.00000 0.00000 -0.00001 -0.00000 0.00120 D100 -3.14132 0.00000 -0.00001 0.00004 0.00003 -3.14129 D101 -3.14087 0.00000 0.00003 -0.00001 0.00002 -3.14085 D102 -0.00020 0.00000 0.00002 0.00003 0.00005 -0.00015 D103 0.00045 -0.00000 -0.00001 0.00002 0.00000 0.00046 D104 3.14048 0.00000 -0.00001 0.00002 0.00001 3.14049 D105 -3.14021 -0.00000 0.00000 -0.00003 -0.00003 -3.14024 D106 -0.00019 -0.00000 0.00000 -0.00002 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.020080 0.000006 NO RMS Displacement 0.003850 0.000004 NO Predicted change in Energy=-1.167980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230290 5.343060 7.760970 2 9 0 -0.203573 7.370844 1.424887 3 9 0 3.004102 10.098627 4.848534 4 8 0 2.758397 5.897516 5.089580 5 1 0 1.814812 5.708137 5.018941 6 7 0 4.875229 6.223083 1.528132 7 7 0 4.824071 8.229861 2.561964 8 7 0 4.704900 7.227198 3.460117 9 7 0 1.903766 7.716626 8.766089 10 7 0 -0.136333 9.171073 15.922996 11 6 0 4.926940 7.575311 1.423688 12 6 0 4.725905 6.042927 2.824885 13 6 0 4.442609 7.509515 4.846593 14 6 0 2.947634 7.290156 5.172829 15 6 0 2.061273 8.057324 4.149588 16 6 0 1.274927 7.348530 3.242417 17 6 0 0.550812 8.061030 2.304326 18 6 0 0.536630 9.452914 2.281348 19 6 0 1.348524 10.157187 3.153670 20 6 0 2.102573 9.443062 4.040534 21 6 0 2.594687 7.819440 6.500430 22 6 0 2.233790 7.104305 7.620558 23 6 0 1.789838 5.502662 9.372023 24 6 0 1.659222 6.848107 9.747793 25 6 0 1.276946 7.324438 11.082295 26 6 0 1.094679 6.440412 12.148710 27 6 0 0.730940 6.911295 13.396423 28 6 0 0.545468 8.282580 13.591038 29 6 0 0.727580 9.175637 12.530712 30 6 0 1.090835 8.694756 11.287925 31 6 0 0.169025 8.772913 14.878280 32 1 0 5.050600 8.090794 0.485836 33 1 0 4.633103 5.105409 3.344548 34 1 0 1.254130 6.269970 3.209653 35 1 0 -0.152461 9.940977 1.598459 36 1 0 2.607220 8.893406 6.620152 37 1 0 1.635725 4.629106 9.983578 38 1 0 1.239825 5.378183 12.017009 39 1 0 0.591682 6.225308 14.218619 40 1 0 0.583315 10.234591 12.686216 41 1 0 1.233354 9.374507 10.461304 42 1 0 4.723330 8.539378 5.030655 43 1 0 5.028681 6.843849 5.476696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083893 0.000000 3 F 5.629964 5.426908 0.000000 4 O 2.778964 4.936997 4.215188 0.000000 5 H 2.797253 4.444737 4.551906 0.964991 0.000000 6 N 6.827767 5.207901 5.435625 4.155825 4.670874 7 N 6.487757 5.225711 3.468858 4.011944 4.631574 8 N 5.307637 5.315628 3.614626 2.865673 3.618023 9 N 2.598211 7.645501 4.715072 4.190020 4.252418 10 N 9.320583 14.609603 11.548437 11.681546 11.605917 11 C 7.239890 5.134585 4.668405 4.577810 5.108574 12 C 5.575199 5.293686 4.848553 3.003511 3.660660 13 C 4.252232 5.771855 2.961893 2.343961 3.190609 14 C 3.317263 4.897314 2.827697 1.407901 1.951858 15 C 4.520827 3.608985 2.354649 2.456488 2.516981 16 C 5.035071 2.343048 3.623905 2.778153 2.477579 17 C 6.323209 1.348653 4.079635 4.160753 3.808272 18 C 7.055894 2.369903 3.618812 5.046114 4.811602 19 C 6.721647 3.627864 2.370006 4.886746 4.846721 20 C 5.537867 4.056353 1.376729 3.755196 3.871660 21 C 2.802535 5.813143 2.844482 2.389788 2.694553 22 C 1.766837 6.663191 4.152525 2.852613 2.982153 23 C 1.677785 8.403615 6.561958 4.408325 4.358000 24 C 2.557098 8.544824 6.031362 4.879626 4.866804 25 C 3.983206 9.770344 7.038393 6.335885 6.298095 26 C 4.663267 10.842119 8.385762 7.272827 7.203362 27 C 6.038688 12.016745 9.401742 8.610573 8.532560 28 C 6.743078 12.223238 9.261441 9.102767 9.039903 29 C 6.300574 11.289981 8.065378 8.380975 8.344599 30 C 4.997163 10.035325 6.862740 7.001771 6.981705 31 C 8.165097 13.531386 10.506712 10.525749 10.455048 32 H 8.272349 5.385766 5.220409 5.590986 6.057756 33 H 5.033366 5.675449 5.463318 2.680876 3.333113 34 H 4.746212 2.553862 4.517405 2.436322 1.975738 35 H 8.049527 2.576494 4.533402 6.083634 5.786777 36 H 3.748133 6.099961 2.179152 3.367619 3.652085 37 H 2.408988 9.173403 7.626060 5.178848 5.083699 38 H 4.369911 10.874150 8.762551 7.110909 7.029398 39 H 6.720463 12.869508 10.422134 9.388367 9.295030 40 H 7.134260 11.646363 8.204143 9.013883 8.988464 41 H 4.953610 9.366763 5.929847 6.578042 6.587843 42 H 4.887363 6.216221 2.328127 3.293003 4.059008 43 H 3.911683 6.638626 3.884210 2.489898 3.439235 6 7 8 9 10 6 N 0.000000 7 N 2.258005 0.000000 8 N 2.183992 1.351375 0.000000 9 N 7.965443 6.876246 6.019903 0.000000 10 N 15.524770 14.283160 13.510720 7.582792 0.000000 11 C 1.357241 1.317076 2.077866 7.941688 15.440632 12 C 1.317695 2.204869 1.344046 6.787020 14.317373 13 C 3.585283 2.425685 1.439033 4.674512 12.100173 14 C 4.258883 3.349729 2.454655 3.766039 11.340846 15 C 4.260847 3.191140 2.855389 4.631734 12.028426 16 C 4.143377 3.719703 3.439016 5.571524 12.888382 17 C 4.762468 4.284346 4.391762 6.610861 13.681101 18 C 5.461006 4.467299 4.870091 6.850957 13.661144 19 C 5.527856 4.017975 4.465871 6.145232 12.893134 20 C 4.936400 3.326346 3.466849 5.034975 12.094609 21 C 5.698506 4.544241 3.747967 2.370897 9.903036 22 C 6.698612 5.793601 4.840533 1.340184 8.878034 23 C 8.459625 7.938583 6.813387 2.298211 7.751299 24 C 8.848512 7.972556 6.996766 1.333368 6.837641 25 C 10.268527 9.273508 8.358106 2.431363 5.370270 26 C 11.275480 10.441083 9.441630 3.704790 4.818416 27 C 12.589880 11.656666 10.706182 4.843973 3.498904 28 C 12.980834 11.830034 11.002285 5.044345 2.586948 29 C 12.123421 10.819043 10.094117 4.205296 3.500565 30 C 10.755666 9.502399 8.745844 2.824403 4.818371 31 C 14.383200 13.177861 12.382966 6.440804 1.158968 32 H 2.146039 2.093074 3.116352 8.865954 16.321065 33 H 2.146435 3.226625 2.126147 6.607635 14.053274 34 H 3.992752 4.123731 3.589823 5.778306 13.114071 35 H 6.253427 5.349966 5.867225 7.781435 14.345221 36 H 6.180869 4.671575 4.142744 2.546508 9.702942 37 H 9.194004 8.843718 7.663254 3.329701 7.684162 38 H 11.133128 10.506035 9.415201 4.059263 5.615742 39 H 13.393925 12.562204 11.561476 5.803075 3.480294 40 H 12.610137 11.158111 10.542903 4.842637 3.482198 41 H 10.148709 8.752317 8.104270 2.464097 5.634492 42 H 4.201900 2.490058 2.046643 4.751876 11.943971 43 H 4.000007 3.233970 2.078072 4.620274 11.883539 11 12 13 14 15 11 C 0.000000 12 C 2.086137 0.000000 13 C 3.457628 2.513651 0.000000 14 C 4.249121 3.198542 1.545801 0.000000 15 C 3.984334 3.593452 2.540998 1.556022 0.000000 16 C 4.086123 3.713244 3.554364 2.554965 1.394162 17 C 4.490205 4.666382 4.681173 3.816715 2.384638 18 C 4.851371 5.428947 5.061023 4.341788 2.786131 19 C 4.739618 5.333098 4.410161 3.854092 2.430903 20 C 4.279419 4.463249 3.140717 2.575117 1.390637 21 C 5.592166 4.605184 2.499209 1.472154 2.422308 22 C 6.773190 5.507780 3.569028 2.556461 3.603559 23 C 8.792799 7.195651 5.616419 4.708381 5.820120 24 C 8.972041 7.614428 5.675073 4.773437 5.741406 25 C 10.328315 9.040045 6.995688 6.141186 7.015321 26 C 11.445537 10.013866 8.103859 7.267628 8.217948 27 C 12.704083 11.334515 9.339911 8.525536 9.412073 28 C 12.951523 11.764445 9.604720 8.810309 9.565008 29 C 11.981722 10.954614 8.696154 7.913414 8.559942 30 C 10.642934 9.584831 7.357305 6.543318 7.232145 31 C 14.321245 13.172028 10.976996 10.203677 10.917761 32 H 1.077302 3.125753 4.441142 5.199172 4.728665 33 H 3.142683 1.075919 2.841154 3.310066 3.997024 34 H 4.287554 3.500402 3.792419 2.786179 2.174762 35 H 5.606000 6.363754 6.130013 5.423428 3.867432 36 H 5.841379 5.197894 2.903328 2.186558 2.664728 37 H 9.632442 7.924329 6.524106 5.652043 6.780059 38 H 11.429814 9.853415 8.137276 7.308560 8.351579 39 H 13.576717 12.121973 10.213407 9.408014 10.339311 40 H 12.360558 11.488123 9.153135 8.408965 8.933022 41 H 9.927648 9.033949 6.730713 5.937276 6.500630 42 H 3.739130 3.331320 1.083190 2.175745 2.845207 43 H 4.119741 2.786621 1.087943 2.149949 3.469761 16 17 18 19 20 16 C 0.000000 17 C 1.382756 0.000000 18 C 2.428409 1.392146 0.000000 19 C 2.811023 2.398250 1.384239 0.000000 20 C 2.389363 2.707839 2.355209 1.365684 0.000000 21 C 3.546571 4.673658 4.970361 4.268347 2.988213 22 C 4.488561 5.657743 6.074823 5.482415 4.278268 23 C 6.422182 7.617924 8.212958 7.779928 6.636967 24 C 6.535902 7.622660 7.987053 7.384375 6.285154 25 C 7.839915 8.838698 9.084886 8.419780 7.399773 26 C 8.954285 9.991701 10.332058 9.735995 8.704842 27 C 10.177963 11.152980 11.403616 10.762491 9.788967 28 C 10.416262 11.288888 11.370085 10.634740 9.745944 29 C 9.482106 10.288468 10.254892 9.448700 8.604955 30 C 8.159437 9.022100 9.055406 8.268689 7.355831 31 C 11.774769 12.599876 12.620627 11.864819 11.029254 32 H 4.733434 4.853440 5.045310 5.009259 4.812002 33 H 4.039723 5.146149 6.067313 6.028711 5.069834 34 H 1.079258 2.126539 3.392299 3.888766 3.388028 35 H 3.385383 2.127685 1.085997 2.172185 3.361076 36 H 3.945977 4.852630 4.840001 3.898456 2.685371 37 H 7.277959 8.480922 9.154314 8.791462 7.662368 38 H 8.993161 10.099931 10.577381 10.070227 8.993983 39 H 11.054657 12.054954 12.366038 11.767140 10.781009 40 H 9.899142 10.607029 10.434293 9.563523 8.813767 41 H 7.497909 8.290198 8.209948 7.350331 6.479702 42 H 4.062930 5.007155 5.091336 4.186848 2.943697 43 H 4.397428 5.621100 6.098851 5.469754 4.169002 21 22 23 24 25 21 C 0.000000 22 C 1.377080 0.000000 23 C 3.776412 2.414536 0.000000 24 C 3.516240 2.218308 1.403027 0.000000 25 C 4.793220 3.598282 2.550874 1.467625 0.000000 26 C 6.004565 4.716194 3.012078 2.499866 1.397127 27 C 7.200902 5.971300 4.393326 3.765396 2.413296 28 C 7.395304 6.315488 5.203508 4.250729 2.783323 29 C 6.456753 5.537933 4.959482 3.745664 2.413846 30 C 5.093904 4.157579 3.787975 2.470868 1.398104 31 C 8.773900 7.728003 6.606092 5.678686 4.211303 32 H 6.502344 7.733811 9.813017 9.941305 11.274427 33 H 4.634728 5.294956 6.676258 7.272036 8.721274 34 H 3.876488 4.594772 6.233020 6.576139 7.942979 35 H 6.006418 7.071533 9.159665 8.902791 9.941461 36 H 1.080691 2.083541 4.442753 3.855397 4.913452 37 H 4.819767 3.473925 1.077427 2.231616 2.932697 38 H 6.182881 4.826618 2.704433 2.736039 2.159392 39 H 8.131649 6.855914 5.044531 4.638514 3.393258 40 H 6.938481 6.179292 5.901757 4.610877 3.394507 41 H 4.467660 3.771542 4.060467 2.659541 2.142502 42 H 2.685084 3.868442 6.055947 5.873716 7.069370 43 H 2.814984 3.532052 5.240463 5.440177 6.762338 26 27 28 29 30 26 C 0.000000 27 C 1.382326 0.000000 28 C 2.403233 1.397390 0.000000 29 C 2.786063 2.424193 1.398216 0.000000 30 C 2.413096 2.784963 2.402424 1.381203 0.000000 31 C 3.707823 2.444845 1.427980 2.446476 3.707626 32 H 12.425606 13.665062 13.859268 12.843069 11.520834 33 H 9.582064 10.932900 11.480146 10.779865 9.408949 34 H 8.942103 10.220338 10.598394 9.777643 8.435919 35 H 11.185576 12.212753 12.126802 10.994288 9.848076 36 H 6.234574 7.305275 7.295011 6.208657 4.911924 37 H 2.874258 4.204109 5.248838 5.289950 4.304386 38 H 1.080159 2.124190 3.375681 3.866128 3.399032 39 H 2.140981 1.079805 2.151363 3.401756 3.864750 40 H 3.866032 3.401541 2.151856 1.079990 2.141001 41 H 3.387548 3.864551 3.385369 2.139581 1.079664 42 H 8.260719 9.411477 9.528937 8.521837 7.236891 43 H 7.755959 9.010948 9.381454 8.584628 7.259674 31 32 33 34 35 31 C 0.000000 32 H 15.213070 0.000000 33 H 12.899828 4.154402 0.000000 34 H 11.983281 5.014754 3.576571 0.000000 35 H 13.334968 5.633200 7.023757 4.248616 0.000000 36 H 8.611388 6.651625 5.402102 4.510518 5.825002 37 H 6.578788 10.670133 7.299854 6.980265 10.085821 38 H 4.567021 12.443802 9.316669 8.852401 11.458784 39 H 2.665349 14.558547 11.654728 11.028969 13.176812 40 H 2.667074 13.168210 11.400705 10.294341 11.116022 41 H 4.583054 10.757753 8.968373 7.888284 8.988403 42 H 10.852279 4.578614 3.826649 4.527870 6.125177 43 H 10.757663 5.144321 2.779337 4.440276 7.174758 36 37 38 39 40 36 H 0.000000 37 H 5.517308 0.000000 38 H 6.584271 2.202883 0.000000 39 H 8.301677 4.644723 2.446384 0.000000 40 H 6.533920 6.311362 4.946064 4.292166 0.000000 41 H 4.107727 4.786330 4.288457 4.944351 2.472353 42 H 2.670161 7.025310 8.422416 10.336543 8.866854 43 H 3.372186 6.060463 7.699304 9.822971 9.123354 41 42 43 41 H 0.000000 42 H 6.509173 0.000000 43 H 6.756852 1.779609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352619 0.0584609 0.0556487 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1440952664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1089073654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000176 0.000153 -0.000356 Rot= 1.000000 -0.000008 -0.000015 -0.000022 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2396 2239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591391 A.U. after 9 cycles NFock= 9 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 -0.000029909 0.000020600 0.000048469 2 9 -0.000012364 -0.000016147 -0.000039419 3 9 -0.000019203 0.000003729 -0.000010181 4 8 0.000021598 0.000008965 -0.000040892 5 1 -0.000015907 0.000003388 -0.000007609 6 7 -0.000025936 0.000023419 -0.000030002 7 7 -0.000038677 -0.000025447 -0.000021889 8 7 0.000053874 -0.000026024 0.000001343 9 7 -0.000008945 0.000021674 0.000033955 10 7 -0.000012088 -0.000001858 -0.000013088 11 6 0.000032814 0.000033723 -0.000029387 12 6 -0.000025045 0.000009597 0.000073867 13 6 0.000000144 0.000002678 0.000004860 14 6 -0.000141737 0.000003466 0.000042903 15 6 0.000077944 -0.000002520 -0.000015008 16 6 0.000015887 -0.000006947 -0.000014137 17 6 -0.000019616 0.000093409 0.000033708 18 6 -0.000017599 -0.000086487 0.000000486 19 6 -0.000006709 0.000042669 -0.000002970 20 6 0.000042379 -0.000030115 0.000026317 21 6 0.000038027 -0.000006241 -0.000012784 22 6 0.000039125 -0.000066563 -0.000007699 23 6 0.000032746 -0.000016226 -0.000046260 24 6 -0.000026175 0.000034394 0.000023217 25 6 0.000007439 0.000017800 -0.000011159 26 6 0.000003444 0.000004904 -0.000027195 27 6 -0.000004992 0.000029511 0.000009145 28 6 -0.000006351 -0.000019108 -0.000027457 29 6 -0.000006248 0.000000086 0.000023546 30 6 0.000022479 -0.000036906 -0.000019767 31 6 0.000031393 0.000007390 0.000041976 32 1 0.000002892 0.000000958 -0.000012745 33 1 0.000001119 -0.000013561 0.000008384 34 1 -0.000010207 -0.000003557 0.000014958 35 1 -0.000000460 0.000006829 -0.000013082 36 1 -0.000016819 0.000004011 0.000014607 37 1 0.000002008 -0.000013597 0.000001864 38 1 -0.000001433 -0.000011275 -0.000004864 39 1 0.000000554 -0.000003001 0.000003758 40 1 0.000003311 0.000000984 0.000003039 41 1 0.000003055 0.000006008 -0.000003286 42 1 0.000007964 0.000015334 0.000001897 43 1 0.000006222 -0.000009947 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141737 RMS 0.000028578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065326 RMS 0.000017517 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 DE= -1.25D-06 DEPred=-1.17D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.5865D-01 3.2755D-02 Trust test= 1.07D+00 RLast= 1.09D-02 DXMaxT set to 1.54D-01 ITU= 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00426 0.00553 0.01015 0.01205 0.01238 Eigenvalues --- 0.01351 0.01479 0.01619 0.01683 0.01793 Eigenvalues --- 0.01842 0.01866 0.01911 0.02079 0.02105 Eigenvalues --- 0.02123 0.02127 0.02145 0.02183 0.02191 Eigenvalues --- 0.02194 0.02223 0.02225 0.02231 0.02256 Eigenvalues --- 0.02259 0.02260 0.02280 0.02343 0.02355 Eigenvalues --- 0.02410 0.02498 0.02532 0.02563 0.02879 Eigenvalues --- 0.03439 0.05393 0.05531 0.06429 0.07002 Eigenvalues --- 0.08301 0.08488 0.09222 0.11974 0.12699 Eigenvalues --- 0.15834 0.15939 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16013 0.16042 0.16066 Eigenvalues --- 0.16169 0.17437 0.18770 0.22013 0.22041 Eigenvalues --- 0.22934 0.23058 0.23357 0.23546 0.23667 Eigenvalues --- 0.23763 0.24006 0.24829 0.24951 0.24965 Eigenvalues --- 0.25043 0.25105 0.25715 0.25859 0.26409 Eigenvalues --- 0.27110 0.28164 0.29253 0.33352 0.34660 Eigenvalues --- 0.34877 0.35220 0.35445 0.35585 0.35787 Eigenvalues --- 0.35871 0.35888 0.35946 0.36001 0.36040 Eigenvalues --- 0.36302 0.36357 0.36459 0.37430 0.37823 Eigenvalues --- 0.40458 0.41301 0.42153 0.42400 0.42938 Eigenvalues --- 0.43489 0.44022 0.44933 0.46100 0.46187 Eigenvalues --- 0.46899 0.47032 0.47271 0.47354 0.48717 Eigenvalues --- 0.49335 0.50590 0.52051 0.52468 0.52827 Eigenvalues --- 0.53944 0.54217 0.54649 0.56551 0.57044 Eigenvalues --- 0.60590 0.67363 1.28758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-7.82457066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60970 -0.38735 -0.12592 -0.04936 -0.01966 RFO-DIIS coefs: -0.02535 -0.00205 Iteration 1 RMS(Cart)= 0.00287388 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33884 -0.00002 0.00015 -0.00017 -0.00002 3.33881 R2 3.17055 -0.00004 -0.00002 -0.00021 -0.00023 3.17033 R3 2.54858 0.00004 -0.00010 0.00017 0.00007 2.54866 R4 2.60164 -0.00002 0.00001 0.00009 0.00010 2.60174 R5 1.82357 0.00001 -0.00006 0.00005 -0.00002 1.82355 R6 2.66055 -0.00001 0.00041 -0.00023 0.00019 2.66073 R7 2.56481 0.00001 0.00006 -0.00001 0.00005 2.56486 R8 2.49008 0.00006 -0.00003 0.00011 0.00008 2.49017 R9 2.55373 0.00003 0.00002 0.00002 0.00004 2.55377 R10 2.48891 -0.00000 -0.00004 0.00001 -0.00003 2.48889 R11 2.53988 -0.00004 0.00003 -0.00009 -0.00006 2.53982 R12 2.71938 0.00000 -0.00000 0.00002 0.00002 2.71940 R13 2.53258 0.00003 -0.00001 0.00012 0.00011 2.53269 R14 2.51970 -0.00002 0.00003 -0.00012 -0.00009 2.51961 R15 2.19013 -0.00001 0.00002 -0.00002 0.00000 2.19013 R16 2.03581 0.00001 -0.00001 0.00004 0.00002 2.03583 R17 2.03319 0.00002 -0.00003 0.00006 0.00003 2.03322 R18 2.92114 0.00003 0.00010 0.00013 0.00023 2.92137 R19 2.04693 0.00002 -0.00001 0.00006 0.00005 2.04698 R20 2.05591 0.00001 -0.00004 0.00005 0.00001 2.05593 R21 2.94046 -0.00002 -0.00033 -0.00007 -0.00040 2.94006 R22 2.78197 0.00001 0.00005 0.00003 0.00009 2.78205 R23 2.63458 0.00002 -0.00016 0.00011 -0.00006 2.63453 R24 2.62792 -0.00001 0.00010 -0.00005 0.00005 2.62797 R25 2.61303 0.00002 0.00005 0.00002 0.00008 2.61311 R26 2.03950 0.00000 0.00001 0.00001 0.00002 2.03952 R27 2.63077 -0.00007 0.00009 -0.00027 -0.00018 2.63059 R28 2.61583 0.00003 -0.00010 0.00022 0.00011 2.61595 R29 2.05224 0.00001 -0.00004 0.00006 0.00002 2.05226 R30 2.58077 0.00004 -0.00024 0.00024 -0.00000 2.58077 R31 2.60230 0.00002 -0.00014 0.00005 -0.00009 2.60221 R32 2.04221 0.00001 -0.00003 0.00002 -0.00001 2.04220 R33 2.65134 0.00003 -0.00003 0.00017 0.00014 2.65148 R34 2.03604 0.00001 -0.00001 0.00005 0.00004 2.03608 R35 2.77341 -0.00003 0.00004 -0.00013 -0.00009 2.77332 R36 2.64019 -0.00002 0.00001 -0.00005 -0.00004 2.64015 R37 2.64203 -0.00002 0.00003 -0.00008 -0.00005 2.64198 R38 2.61222 0.00002 0.00001 0.00006 0.00007 2.61229 R39 2.04120 0.00001 -0.00004 0.00005 0.00001 2.04121 R40 2.64068 -0.00002 0.00002 -0.00006 -0.00004 2.64064 R41 2.04053 0.00000 -0.00003 0.00002 -0.00000 2.04053 R42 2.64224 -0.00001 0.00003 -0.00003 -0.00000 2.64224 R43 2.69849 0.00002 -0.00007 0.00010 0.00004 2.69853 R44 2.61009 0.00002 -0.00003 0.00008 0.00004 2.61014 R45 2.04088 0.00000 -0.00002 0.00001 -0.00001 2.04087 R46 2.04027 0.00001 -0.00002 0.00003 0.00001 2.04028 A1 1.55280 0.00001 -0.00006 0.00008 0.00002 1.55282 A2 1.90697 -0.00001 -0.00017 -0.00002 -0.00019 1.90679 A3 1.78878 0.00002 0.00000 0.00008 0.00008 1.78886 A4 1.78498 0.00003 0.00007 0.00004 0.00011 1.78509 A5 1.91586 0.00000 -0.00006 0.00004 -0.00003 1.91584 A6 2.10698 0.00002 -0.00006 0.00008 0.00002 2.10700 A7 2.25374 -0.00002 0.00011 -0.00018 -0.00007 2.25367 A8 1.95722 -0.00000 0.00003 0.00001 0.00003 1.95725 A9 2.01048 -0.00004 -0.00004 -0.00009 -0.00013 2.01035 A10 2.15088 0.00001 0.00000 0.00002 0.00002 2.15090 A11 2.12180 0.00002 0.00004 0.00008 0.00011 2.12191 A12 1.92455 -0.00002 0.00004 -0.00007 -0.00004 1.92451 A13 2.21959 0.00001 0.00004 0.00001 0.00005 2.21964 A14 2.13904 0.00001 -0.00007 0.00006 -0.00001 2.13903 A15 1.93026 -0.00001 -0.00003 -0.00007 -0.00010 1.93016 A16 1.87865 0.00001 -0.00003 0.00002 -0.00001 1.87863 A17 1.91749 -0.00000 0.00010 -0.00013 -0.00003 1.91746 A18 1.92805 0.00001 -0.00006 0.00010 0.00004 1.92809 A19 1.88802 0.00001 0.00011 0.00001 0.00012 1.88813 A20 1.92166 -0.00000 -0.00009 0.00007 -0.00002 1.92164 A21 1.83162 0.00001 -0.00009 -0.00011 -0.00020 1.83142 A22 1.95222 -0.00003 0.00007 -0.00024 -0.00016 1.95205 A23 1.95706 0.00002 -0.00084 0.00055 -0.00029 1.95677 A24 1.92001 -0.00002 -0.00007 -0.00020 -0.00027 1.91974 A25 1.95106 -0.00005 -0.00001 -0.00038 -0.00039 1.95068 A26 1.85376 0.00006 0.00091 0.00035 0.00126 1.85501 A27 2.09269 -0.00003 0.00011 -0.00020 -0.00008 2.09261 A28 2.12462 0.00004 -0.00008 0.00032 0.00024 2.12486 A29 2.06273 -0.00001 -0.00006 -0.00009 -0.00015 2.06259 A30 2.06558 0.00001 0.00016 -0.00004 0.00012 2.06570 A31 2.13968 -0.00001 -0.00020 0.00004 -0.00016 2.13953 A32 2.07631 0.00000 0.00003 0.00003 0.00006 2.07637 A33 2.06192 0.00000 -0.00005 0.00004 -0.00001 2.06191 A34 2.08886 -0.00001 0.00015 -0.00008 0.00007 2.08894 A35 2.13142 0.00000 -0.00011 0.00007 -0.00004 2.13138 A36 2.08554 0.00001 -0.00018 0.00023 0.00005 2.08559 A37 2.05576 -0.00000 0.00006 -0.00012 -0.00006 2.05570 A38 2.14097 -0.00000 0.00012 -0.00010 0.00002 2.14099 A39 2.05673 -0.00000 0.00033 -0.00041 -0.00008 2.05665 A40 2.03524 0.00002 0.00006 -0.00001 0.00005 2.03528 A41 2.08713 -0.00001 0.00011 -0.00024 -0.00014 2.08699 A42 2.15987 -0.00001 -0.00016 0.00027 0.00011 2.15998 A43 2.22643 0.00006 -0.00030 0.00036 0.00006 2.22649 A44 2.04251 -0.00001 0.00021 -0.00008 0.00013 2.04264 A45 2.01419 -0.00005 0.00009 -0.00027 -0.00019 2.01401 A46 1.96821 -0.00000 -0.00001 -0.00003 -0.00004 1.96817 A47 2.19300 0.00006 -0.00007 0.00031 0.00024 2.19324 A48 2.12061 -0.00006 0.00008 -0.00026 -0.00018 2.12043 A49 1.95286 0.00000 0.00009 -0.00002 0.00007 1.95294 A50 2.10071 -0.00001 -0.00005 -0.00002 -0.00007 2.10063 A51 2.22959 0.00001 -0.00004 0.00004 0.00000 2.22959 A52 1.99366 -0.00000 -0.00005 -0.00004 -0.00009 1.99357 A53 2.10115 -0.00001 -0.00000 -0.00003 -0.00003 2.10112 A54 2.18832 0.00002 0.00005 0.00007 0.00012 2.18845 A55 2.12078 -0.00000 0.00004 -0.00002 0.00002 2.12080 A56 2.07890 0.00000 -0.00003 -0.00001 -0.00004 2.07886 A57 2.08351 0.00000 -0.00001 0.00003 0.00001 2.08352 A58 2.10336 -0.00000 0.00000 -0.00002 -0.00002 2.10334 A59 2.10790 -0.00000 0.00004 -0.00002 0.00003 2.10792 A60 2.07191 0.00000 -0.00005 0.00004 -0.00001 2.07191 A61 2.08853 0.00000 -0.00001 0.00003 0.00001 2.08855 A62 2.09996 -0.00000 -0.00001 0.00000 -0.00001 2.09995 A63 2.09469 -0.00000 0.00003 -0.00003 -0.00000 2.09469 A64 2.09888 -0.00000 0.00002 -0.00002 -0.00000 2.09888 A65 2.09150 0.00000 -0.00002 0.00003 0.00001 2.09151 A66 2.09280 0.00000 -0.00000 -0.00001 -0.00001 2.09280 A67 2.08774 -0.00000 -0.00002 0.00001 -0.00001 2.08773 A68 2.09403 -0.00000 0.00003 -0.00002 0.00000 2.09403 A69 2.10142 0.00000 -0.00000 0.00002 0.00001 2.10143 A70 2.10434 -0.00000 0.00003 -0.00002 0.00001 2.10435 A71 2.07934 0.00000 -0.00001 0.00003 0.00002 2.07936 A72 2.09950 -0.00000 -0.00002 -0.00001 -0.00003 2.09947 A73 3.14176 0.00001 -0.00043 0.00042 -0.00001 3.14175 A74 3.14178 -0.00003 0.00053 -0.00251 -0.00198 3.13980 D1 -0.00550 -0.00000 0.00039 -0.00023 0.00016 -0.00534 D2 3.08042 -0.00000 0.00048 -0.00002 0.00046 3.08088 D3 0.00161 0.00000 -0.00049 0.00033 -0.00016 0.00145 D4 3.13612 0.00000 -0.00019 0.00024 0.00005 3.13617 D5 -2.84775 0.00000 0.00159 -0.00015 0.00143 -2.84631 D6 -0.76647 -0.00003 0.00149 -0.00058 0.00090 -0.76557 D7 1.31396 0.00004 0.00213 0.00007 0.00220 1.31616 D8 0.00342 -0.00002 0.00012 -0.00075 -0.00063 0.00278 D9 3.13692 -0.00000 0.00001 -0.00004 -0.00003 3.13689 D10 -0.01134 0.00001 0.00000 0.00025 0.00025 -0.01109 D11 3.13314 0.00001 0.00002 0.00021 0.00024 3.13338 D12 -0.01251 -0.00001 0.00017 -0.00069 -0.00052 -0.01303 D13 -3.04168 0.00000 0.00025 -0.00012 0.00013 -3.04155 D14 0.00562 0.00002 -0.00018 0.00091 0.00072 0.00634 D15 -3.12803 0.00000 -0.00007 0.00020 0.00013 -3.12790 D16 0.01580 0.00000 -0.00011 0.00028 0.00017 0.01596 D17 -3.12853 0.00000 -0.00013 0.00032 0.00018 -3.12835 D18 3.03274 -0.00001 -0.00021 -0.00033 -0.00054 3.03220 D19 -0.11159 -0.00001 -0.00023 -0.00029 -0.00052 -0.11211 D20 1.75973 -0.00000 -0.00023 -0.00020 -0.00043 1.75929 D21 -0.34799 -0.00001 -0.00012 -0.00030 -0.00042 -0.34841 D22 -2.44049 -0.00001 -0.00005 -0.00032 -0.00037 -2.44086 D23 -1.24534 0.00001 -0.00013 0.00047 0.00034 -1.24500 D24 2.93013 0.00001 -0.00002 0.00037 0.00036 2.93048 D25 0.83763 0.00001 0.00005 0.00035 0.00041 0.83804 D26 0.00799 0.00000 -0.00018 0.00006 -0.00012 0.00788 D27 -3.08054 -0.00000 -0.00025 -0.00017 -0.00042 -3.08096 D28 -0.00685 0.00000 -0.00020 0.00020 -0.00000 -0.00686 D29 -3.13830 -0.00000 -0.00008 -0.00005 -0.00013 -3.13843 D30 1.21240 -0.00002 -0.00008 -0.00026 -0.00034 1.21206 D31 -0.89034 0.00002 -0.00007 0.00019 0.00012 -0.89022 D32 -2.94538 -0.00001 -0.00116 0.00012 -0.00103 -2.94641 D33 -2.99273 -0.00002 -0.00017 -0.00021 -0.00039 -2.99311 D34 1.18772 0.00002 -0.00017 0.00024 0.00007 1.18779 D35 -0.86733 -0.00001 -0.00125 0.00017 -0.00108 -0.86841 D36 -0.88827 -0.00001 -0.00025 -0.00007 -0.00031 -0.88859 D37 -2.99101 0.00003 -0.00024 0.00038 0.00014 -2.99087 D38 1.23713 -0.00000 -0.00133 0.00032 -0.00101 1.23612 D39 -0.06747 0.00002 -0.00183 0.00083 -0.00100 -0.06847 D40 -3.12252 0.00002 -0.00143 0.00031 -0.00111 -3.12364 D41 1.96086 0.00001 -0.00195 0.00043 -0.00152 1.95934 D42 -1.09420 0.00000 -0.00154 -0.00009 -0.00163 -1.09582 D43 -2.20790 -0.00002 -0.00145 0.00007 -0.00138 -2.20928 D44 1.02023 -0.00003 -0.00104 -0.00045 -0.00149 1.01874 D45 0.10138 0.00001 0.00087 0.00053 0.00140 0.10278 D46 -3.02886 0.00000 0.00050 0.00022 0.00072 -3.02814 D47 -1.95009 0.00001 0.00155 0.00056 0.00211 -1.94799 D48 1.20285 0.00000 0.00118 0.00024 0.00142 1.20428 D49 2.23874 0.00002 0.00107 0.00080 0.00186 2.24061 D50 -0.89150 0.00001 0.00070 0.00049 0.00118 -0.89032 D51 -3.08661 -0.00001 0.00012 -0.00036 -0.00024 -3.08685 D52 -0.00665 0.00000 0.00011 0.00003 0.00014 -0.00651 D53 -0.02852 -0.00000 -0.00028 0.00017 -0.00011 -0.02863 D54 3.05144 0.00001 -0.00029 0.00055 0.00026 3.05171 D55 0.04141 -0.00000 0.00003 -0.00009 -0.00006 0.04135 D56 3.13581 0.00000 -0.00002 0.00027 0.00025 3.13606 D57 -3.01507 -0.00001 0.00042 -0.00060 -0.00017 -3.01525 D58 0.07933 0.00000 0.00038 -0.00024 0.00014 0.07947 D59 3.13632 -0.00001 0.00010 -0.00051 -0.00041 3.13591 D60 -0.05319 0.00000 0.00008 0.00009 0.00017 -0.05302 D61 0.05407 -0.00002 0.00012 -0.00088 -0.00076 0.05331 D62 -3.13544 -0.00001 0.00010 -0.00029 -0.00018 -3.13562 D63 -3.10150 0.00001 -0.00000 0.00035 0.00035 -3.10115 D64 0.08501 0.00000 -0.00004 -0.00002 -0.00006 0.08495 D65 0.08874 -0.00000 0.00002 -0.00026 -0.00024 0.08850 D66 -3.00794 -0.00001 -0.00002 -0.00063 -0.00065 -3.00859 D67 -0.03893 0.00000 0.00006 0.00019 0.00024 -0.03869 D68 3.05545 0.00001 0.00010 0.00057 0.00067 3.05613 D69 3.04837 0.00001 -0.00031 0.00043 0.00012 3.04848 D70 -0.04471 -0.00000 -0.00027 0.00006 -0.00021 -0.04492 D71 0.08872 -0.00001 -0.00130 -0.00029 -0.00160 0.08713 D72 -3.11309 -0.00001 -0.00121 -0.00005 -0.00126 -3.11435 D73 -3.06407 -0.00001 -0.00094 0.00001 -0.00092 -3.06499 D74 0.01731 -0.00000 -0.00085 0.00026 -0.00059 0.01672 D75 0.00259 -0.00001 0.00051 -0.00038 0.00013 0.00272 D76 3.13345 -0.00000 0.00038 -0.00012 0.00026 3.13371 D77 -3.13127 -0.00000 0.00018 -0.00028 -0.00010 -3.13137 D78 -0.00041 0.00000 0.00005 -0.00002 0.00004 -0.00037 D79 -3.07264 -0.00001 -0.00140 -0.00077 -0.00217 -3.07481 D80 0.06963 -0.00001 -0.00138 -0.00077 -0.00215 0.06748 D81 0.08030 -0.00002 -0.00126 -0.00105 -0.00231 0.07799 D82 -3.06062 -0.00001 -0.00125 -0.00104 -0.00229 -3.06291 D83 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D84 0.00885 -0.00000 -0.00011 -0.00007 -0.00018 0.00867 D85 0.00244 -0.00000 -0.00002 -0.00000 -0.00003 0.00241 D86 -3.13342 -0.00000 -0.00013 -0.00008 -0.00021 -3.13362 D87 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00137 -0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D89 -0.00226 0.00000 0.00001 0.00001 0.00002 -0.00224 D90 3.14088 -0.00000 0.00001 -0.00000 0.00001 3.14089 D91 -0.00081 -0.00000 0.00002 -0.00003 -0.00001 -0.00082 D92 -3.14074 -0.00000 -0.00002 -0.00000 -0.00003 -3.14076 D93 3.13516 0.00000 0.00012 0.00004 0.00017 3.13533 D94 -0.00477 0.00000 0.00008 0.00007 0.00015 -0.00462 D95 -0.00102 0.00000 -0.00001 0.00006 0.00005 -0.00097 D96 3.14102 0.00000 -0.00004 0.00013 0.00008 3.14111 D97 3.13891 0.00000 0.00003 0.00003 0.00007 3.13898 D98 -0.00223 0.00000 0.00000 0.00010 0.00010 -0.00212 D99 0.00120 -0.00000 0.00000 -0.00006 -0.00006 0.00114 D100 -3.14129 0.00000 0.00002 -0.00000 0.00002 -3.14127 D101 -3.14085 -0.00000 0.00004 -0.00013 -0.00009 -3.14094 D102 -0.00015 -0.00000 0.00005 -0.00007 -0.00002 -0.00017 D103 0.00046 0.00000 -0.00000 0.00003 0.00002 0.00048 D104 3.14049 0.00000 -0.00001 0.00004 0.00003 3.14052 D105 -3.14024 -0.00000 -0.00002 -0.00003 -0.00005 -3.14029 D106 -0.00021 -0.00000 -0.00002 -0.00002 -0.00004 -0.00025 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012271 0.000006 NO RMS Displacement 0.002873 0.000004 NO Predicted change in Energy=-3.907411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229216 5.343299 7.761016 2 9 0 -0.198122 7.368948 1.418394 3 9 0 2.998880 10.100217 4.849335 4 8 0 2.756415 5.898488 5.089497 5 1 0 1.813023 5.709045 5.016590 6 7 0 4.875785 6.222789 1.530574 7 7 0 4.823658 8.230022 2.563285 8 7 0 4.704257 7.227821 3.461955 9 7 0 1.902533 7.716667 8.766550 10 7 0 -0.133958 9.170328 15.924531 11 6 0 4.927789 7.574976 1.425426 12 6 0 4.725723 6.043246 2.827371 13 6 0 4.440542 7.510801 4.848037 14 6 0 2.945136 7.291294 5.172784 15 6 0 2.060201 8.057688 4.148051 16 6 0 1.276536 7.348213 3.239139 17 6 0 0.553268 8.059987 2.299784 18 6 0 0.537457 9.451760 2.277030 19 6 0 1.346684 10.156945 3.151185 20 6 0 2.099939 9.443521 4.039285 21 6 0 2.591486 7.820099 6.500440 22 6 0 2.232003 7.104540 7.620690 23 6 0 1.789589 5.502616 9.372198 24 6 0 1.658840 6.848034 9.748300 25 6 0 1.277465 7.324191 11.083073 26 6 0 1.093593 6.439853 12.148926 27 6 0 0.730726 6.910669 13.396959 28 6 0 0.547787 8.282150 13.592415 29 6 0 0.731478 9.175511 12.532620 30 6 0 1.093848 8.694694 11.289523 31 6 0 0.172358 8.772414 14.880000 32 1 0 5.052073 8.089960 0.487369 33 1 0 4.632679 5.105988 3.347490 34 1 0 1.257022 6.269618 3.206333 35 1 0 -0.150544 9.939062 1.592480 36 1 0 2.602790 8.894050 6.620381 37 1 0 1.636181 4.628901 9.983735 38 1 0 1.236621 5.377416 12.016551 39 1 0 0.590193 6.224436 14.218731 40 1 0 0.589186 10.234631 12.688773 41 1 0 1.237594 9.374703 10.463317 42 1 0 4.720901 8.540834 5.031843 43 1 0 5.026168 6.845582 5.479037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086895 0.000000 3 F 5.630146 5.426971 0.000000 4 O 2.779063 4.936450 4.215566 0.000000 5 H 2.799797 4.443759 4.551552 0.964983 0.000000 6 N 6.826144 5.202960 5.437959 4.154856 4.668699 7 N 6.486964 5.222116 3.471811 4.011395 4.630114 8 N 5.306523 5.313133 3.617153 2.865329 3.617016 9 N 2.598210 7.650428 4.714643 4.189941 4.254498 10 N 9.320607 14.617698 11.547265 11.681488 11.608376 11 C 7.238949 5.130055 4.671262 4.577215 5.106851 12 C 5.573448 5.290270 4.850705 3.002722 3.658987 13 C 4.251291 5.770596 2.963691 2.343959 3.190391 14 C 3.317555 4.897096 2.827995 1.407999 1.951817 15 C 4.522167 3.609074 2.354749 2.456253 2.516263 16 C 5.037326 2.343109 3.623910 2.777691 2.476696 17 C 6.325682 1.348692 4.079678 4.160340 3.807222 18 C 7.058017 2.369902 3.618820 5.045740 4.810423 19 C 6.723139 3.627936 2.369954 4.886599 4.845722 20 C 5.538937 4.056354 1.376781 3.755152 3.870886 21 C 2.802647 5.814864 2.844478 2.389676 2.695248 22 C 1.766825 6.666626 4.152420 2.852457 2.984006 23 C 1.677665 8.408162 6.561753 4.408287 4.360560 24 C 2.557118 8.550262 6.030941 4.879626 4.869306 25 C 3.983193 9.776778 7.037689 6.335841 6.300614 26 C 4.663242 10.847860 8.385250 7.272798 7.205684 27 C 6.038706 12.023260 9.401043 8.610566 8.534978 28 C 6.743091 12.230990 9.260381 9.102720 9.042482 29 C 6.300577 11.298400 8.064059 8.380891 8.347265 30 C 4.997127 10.043206 6.861535 7.001659 6.984340 31 C 8.165136 13.539639 10.505547 10.525719 10.457671 32 H 8.271554 5.380633 5.223360 5.590365 6.055910 33 H 5.031120 5.672657 5.465086 2.680114 3.331671 34 H 4.748512 2.553957 4.517412 2.435615 1.974945 35 H 8.052026 2.576442 4.533425 6.083237 5.785599 36 H 3.748125 6.101780 2.179066 3.367581 3.652415 37 H 2.408845 9.178104 7.625897 5.178836 5.086307 38 H 4.369896 10.878677 8.762385 7.110933 7.031477 39 H 6.720482 12.875557 10.421565 9.388379 9.297329 40 H 7.134257 11.655618 8.202528 9.013768 8.991168 41 H 4.953581 9.375231 5.928346 6.577905 6.590524 42 H 4.886830 6.215072 2.330309 3.293102 4.058942 43 H 3.909888 6.637465 3.885752 2.490083 3.439459 6 7 8 9 10 6 N 0.000000 7 N 2.257918 0.000000 8 N 2.183975 1.351396 0.000000 9 N 7.964373 6.875827 6.018916 0.000000 10 N 15.523257 14.282333 13.509162 7.582686 0.000000 11 C 1.357266 1.317062 2.077963 7.941306 15.439899 12 C 1.317740 2.204841 1.344015 6.785615 14.315402 13 C 3.585244 2.425726 1.439044 4.673180 12.098298 14 C 4.258498 3.349558 2.454684 3.766047 11.340708 15 C 4.259759 3.190278 2.854897 4.633755 12.030702 16 C 4.140092 3.717047 3.437064 5.574935 12.892974 17 C 4.759320 4.281889 4.390200 6.614941 13.687179 18 C 5.459353 4.466106 4.869515 6.854768 13.666905 19 C 5.527976 4.018458 4.466502 6.147865 12.896669 20 C 4.936807 3.327131 3.467724 5.036668 12.096446 21 C 5.698156 4.544427 3.747931 2.370782 9.902760 22 C 6.697506 5.793163 4.839661 1.340240 8.878008 23 C 8.457796 7.937607 6.811945 2.298170 7.751465 24 C 8.847072 7.971850 6.995494 1.333320 6.837617 25 C 10.266997 9.272691 8.356652 2.431261 5.370294 26 C 11.273930 10.440431 9.440406 3.704742 4.818461 27 C 12.588319 11.655954 10.704851 4.843909 3.498908 28 C 12.979235 11.829095 11.000640 5.044213 2.586967 29 C 12.121834 10.817926 10.092246 4.205102 3.500581 30 C 10.754090 9.501297 8.744004 2.824165 4.818405 31 C 14.381586 13.176883 12.381262 6.440682 1.158969 32 H 2.146085 2.093136 3.116476 8.865877 16.320787 33 H 2.146515 3.226614 2.126124 6.605721 14.050682 34 H 3.988208 4.120386 3.587050 5.781578 13.118746 35 H 6.251279 5.348454 5.866417 7.785977 14.352662 36 H 6.181285 4.672603 4.143445 2.546101 9.702233 37 H 9.191923 8.842576 7.661664 3.329682 7.684465 38 H 11.131661 10.505638 9.414330 4.059316 5.615779 39 H 13.392372 12.561608 11.560300 5.803039 3.480292 40 H 12.608537 11.156823 10.540820 4.842402 3.482213 41 H 10.147162 8.751037 8.102217 2.463787 5.634517 42 H 4.201929 2.490168 2.046662 4.750840 11.942218 43 H 4.000106 3.234083 2.078065 4.617751 11.880223 11 12 13 14 15 11 C 0.000000 12 C 2.086259 0.000000 13 C 3.457715 2.513590 0.000000 14 C 4.249009 3.198292 1.545925 0.000000 15 C 3.983561 3.592656 2.540687 1.555811 0.000000 16 C 4.083212 3.710711 3.553297 2.554692 1.394133 17 C 4.487335 4.664223 4.680395 3.816550 2.384731 18 C 4.850007 5.427929 5.060778 4.341650 2.786199 19 C 4.740161 5.333412 4.410594 3.854072 2.430993 20 C 4.280240 4.463782 3.141323 2.575124 1.390663 21 C 5.592330 4.604737 2.499022 1.472200 2.423313 22 C 6.772730 5.506441 3.567955 2.556498 3.605168 23 C 8.791709 7.193602 5.615015 4.708474 5.821798 24 C 8.971326 7.612667 5.673597 4.773508 5.743444 25 C 10.327531 9.038136 6.993966 6.141150 7.017494 26 C 11.444781 10.012045 8.102591 7.267718 8.219838 27 C 12.703316 11.332634 9.338467 8.525581 9.414110 28 C 12.950681 11.762398 9.602743 8.810180 9.567330 29 C 11.980839 10.952485 8.693747 7.913137 8.562478 30 C 10.642053 9.582730 7.354911 6.543035 7.234656 31 C 14.320389 13.169942 10.974942 10.203532 10.920143 32 H 1.077315 3.125885 4.441263 5.199054 4.727888 33 H 3.142820 1.075933 2.841071 3.309843 3.996382 34 H 4.283704 3.496676 3.790848 2.785764 2.174654 35 H 5.604130 6.362414 6.129696 5.423328 3.867544 36 H 5.842357 5.198159 2.903776 2.186679 2.665769 37 H 9.631131 7.922069 6.522667 5.652163 6.781709 38 H 11.429170 9.851811 8.136586 7.308837 8.353170 39 H 13.575984 12.120169 10.212239 9.408140 10.341196 40 H 12.359620 11.485899 9.150373 8.408556 8.935709 41 H 9.926733 9.031795 6.727881 5.936837 6.503368 42 H 3.739241 3.331315 1.083214 2.175903 2.844968 43 H 4.119885 2.786636 1.087950 2.150149 3.469537 16 17 18 19 20 16 C 0.000000 17 C 1.382796 0.000000 18 C 2.428333 1.392049 0.000000 19 C 2.810984 2.398255 1.384299 0.000000 20 C 2.389256 2.707808 2.355199 1.365682 0.000000 21 C 3.547937 4.675189 4.971775 4.269413 2.989047 22 C 4.491135 5.660660 6.077470 5.484291 4.279572 23 C 6.425252 7.621526 8.216141 7.782027 6.638298 24 C 6.539535 7.627025 7.991043 7.387033 6.286809 25 C 7.843971 8.843756 9.089585 8.422834 7.401552 26 C 8.957840 9.996119 10.336112 9.738592 8.706379 27 C 10.181879 11.157944 11.408213 10.765389 9.790615 28 C 10.420828 11.294817 11.375678 10.638251 9.747833 29 C 9.487091 10.295003 10.261145 9.452672 8.607047 30 C 8.164256 9.028316 9.061333 8.272524 7.357915 31 C 11.779526 12.606129 12.626546 11.868491 11.031186 32 H 4.730444 4.850257 5.043723 5.009815 4.812830 33 H 4.037698 5.144452 6.066503 6.028969 5.070261 34 H 1.079270 2.126622 3.392256 3.888752 3.387916 35 H 3.385341 2.127570 1.086009 2.172263 3.361114 36 H 3.947323 4.854252 4.841626 3.899747 2.686417 37 H 7.281043 8.484583 9.157536 8.793567 7.663689 38 H 8.996033 10.103401 10.580519 10.072275 8.995294 39 H 11.058272 12.059515 12.370231 11.769769 10.782530 40 H 9.904516 10.614210 10.441262 9.567937 8.816001 41 H 7.503128 8.296990 8.216534 7.354664 6.482018 42 H 4.061992 5.006448 5.091167 4.187365 2.944394 43 H 4.396535 5.620433 6.098651 5.470157 4.169531 21 22 23 24 25 21 C 0.000000 22 C 1.377031 0.000000 23 C 3.776342 2.414470 0.000000 24 C 3.516153 2.218340 1.403102 0.000000 25 C 4.793026 3.598261 2.550980 1.467580 0.000000 26 C 6.004512 4.716217 3.012149 2.499825 1.397106 27 C 7.200796 5.971323 4.393462 3.765373 2.413295 28 C 7.395019 6.315445 5.203664 4.250689 2.783328 29 C 6.456312 5.537829 4.959640 3.745609 2.413851 30 C 5.093443 4.157442 3.788081 2.470777 1.398076 31 C 8.773604 7.727970 6.606278 5.678664 4.211327 32 H 6.502641 7.733571 9.812152 9.940888 11.273997 33 H 4.634000 5.293174 6.673648 7.269719 8.718780 34 H 3.877618 4.597198 6.236169 6.579768 7.947048 35 H 6.008061 7.074628 9.163523 8.907621 9.947266 36 H 1.080687 2.083374 4.442478 3.855010 4.912897 37 H 4.819719 3.473869 1.077446 2.231702 2.932884 38 H 6.183029 4.826731 2.704451 2.736046 2.159394 39 H 8.131625 6.855965 5.044646 4.638495 3.393251 40 H 6.937913 6.179141 5.901915 4.610812 3.394505 41 H 4.467014 3.771341 4.060578 2.659465 2.142495 42 H 2.685264 3.867775 6.054918 5.872543 7.067875 43 H 2.814360 3.530028 5.237910 5.437418 6.759221 26 27 28 29 30 26 C 0.000000 27 C 1.382362 0.000000 28 C 2.403253 1.397366 0.000000 29 C 2.786068 2.424168 1.398214 0.000000 30 C 2.413065 2.784939 2.402433 1.381226 0.000000 31 C 3.707868 2.444848 1.427999 2.446487 3.707655 32 H 12.425149 13.664636 13.858852 12.842665 11.520408 33 H 9.579645 10.930413 11.477493 10.777152 9.406276 34 H 8.945707 10.224323 10.603019 9.782640 8.440710 35 H 11.190661 12.218572 12.133897 11.002164 9.855435 36 H 6.234226 7.304822 7.294293 6.207704 4.910961 37 H 2.874369 4.204332 5.249134 5.290271 4.304635 38 H 1.080163 2.124222 3.375696 3.866138 3.399013 39 H 2.141006 1.079803 2.151339 3.401732 3.864725 40 H 3.866032 3.401512 2.151851 1.079984 2.141025 41 H 3.387530 3.864535 3.385374 2.139590 1.079672 42 H 8.259804 9.410319 9.527077 8.519388 7.234484 43 H 7.753528 9.008249 9.377981 8.580558 7.255626 31 32 33 34 35 31 C 0.000000 32 H 15.212666 0.000000 33 H 12.897129 4.154548 0.000000 34 H 11.988119 5.010870 3.573376 0.000000 35 H 13.342545 5.630956 7.022669 4.248597 0.000000 36 H 8.610639 6.652773 5.402007 4.511592 5.826893 37 H 6.579125 10.669031 7.297011 6.983473 10.089764 38 H 4.567057 12.443376 9.314478 8.855303 11.462726 39 H 2.665344 14.558119 11.652317 11.032661 13.182159 40 H 2.667078 13.167810 11.397911 10.299709 11.124849 41 H 4.583074 10.757340 8.965686 7.893399 8.996509 42 H 10.850303 4.578778 3.826616 4.526517 6.124967 43 H 10.754082 5.144501 2.779301 4.438849 7.174488 36 37 38 39 40 36 H 0.000000 37 H 5.517062 0.000000 38 H 6.584207 2.202785 0.000000 39 H 8.301343 4.644890 2.446407 0.000000 40 H 6.532774 6.311706 4.946069 4.292137 0.000000 41 H 4.106451 4.786596 4.288455 4.944334 2.472360 42 H 2.671069 7.024240 8.422207 10.335732 8.863893 43 H 3.372188 6.057887 7.697745 9.820690 9.118813 41 42 43 41 H 0.000000 42 H 6.506126 0.000000 43 H 6.752244 1.779620 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354394 0.0584448 0.0556366 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1055378719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0703481506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001747 -0.000901 0.000293 Rot= 1.000000 0.000013 -0.000004 -0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1950 717. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2459 1713. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591419 A.U. after 10 cycles NFock= 10 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 -0.000029064 0.000018593 -0.000025506 2 9 -0.000019115 -0.000004776 -0.000012485 3 9 -0.000004206 -0.000032972 -0.000008468 4 8 0.000028208 0.000023057 -0.000018815 5 1 -0.000021449 -0.000005863 0.000023400 6 7 0.000044334 -0.000003810 -0.000007530 7 7 0.000051471 0.000019672 0.000015622 8 7 0.000011565 0.000013133 -0.000011117 9 7 -0.000023050 0.000018464 0.000024017 10 7 0.000059838 0.000003728 -0.000000452 11 6 -0.000077941 -0.000023733 0.000012195 12 6 -0.000024047 -0.000001497 -0.000000643 13 6 0.000007399 0.000031408 -0.000011111 14 6 -0.000093286 -0.000084521 0.000051795 15 6 0.000012766 0.000082173 -0.000020963 16 6 -0.000004365 -0.000032936 -0.000015808 17 6 0.000020698 0.000042088 0.000028933 18 6 -0.000021193 -0.000033782 -0.000016022 19 6 -0.000017069 0.000017063 -0.000026599 20 6 0.000048798 -0.000036095 0.000065211 21 6 0.000041651 0.000008568 -0.000028488 22 6 0.000039193 -0.000047871 -0.000008094 23 6 0.000030277 -0.000021298 0.000016341 24 6 -0.000014504 0.000022717 -0.000015520 25 6 0.000006033 0.000002811 -0.000003835 26 6 -0.000013712 0.000004448 0.000011075 27 6 0.000011736 0.000000253 -0.000012947 28 6 0.000051030 0.000004446 -0.000002432 29 6 0.000009625 -0.000010210 0.000003315 30 6 0.000002289 0.000006629 0.000002507 31 6 -0.000105299 -0.000010345 0.000001527 32 1 0.000000063 -0.000000770 -0.000000043 33 1 -0.000000226 -0.000004906 -0.000005326 34 1 -0.000006996 0.000006205 -0.000010295 35 1 0.000002798 0.000012332 -0.000004359 36 1 -0.000006713 0.000011653 0.000002898 37 1 0.000004329 -0.000003232 -0.000001482 38 1 -0.000003031 -0.000004905 -0.000001718 39 1 0.000002790 -0.000004193 0.000004626 40 1 0.000004684 0.000004356 0.000002588 41 1 0.000001136 0.000000527 0.000001725 42 1 -0.000005443 0.000020896 0.000004062 43 1 -0.000002004 -0.000007507 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105299 RMS 0.000026732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095020 RMS 0.000015350 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 DE= -2.81D-07 DEPred=-3.91D-07 R= 7.19D-01 Trust test= 7.19D-01 RLast= 8.63D-03 DXMaxT set to 1.54D-01 ITU= 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00275 0.00486 0.00974 0.01209 0.01237 Eigenvalues --- 0.01370 0.01474 0.01612 0.01696 0.01833 Eigenvalues --- 0.01844 0.01885 0.02059 0.02091 0.02113 Eigenvalues --- 0.02126 0.02148 0.02177 0.02187 0.02192 Eigenvalues --- 0.02205 0.02223 0.02225 0.02250 0.02258 Eigenvalues --- 0.02258 0.02259 0.02294 0.02356 0.02386 Eigenvalues --- 0.02490 0.02523 0.02544 0.02676 0.03285 Eigenvalues --- 0.04139 0.05357 0.05535 0.06147 0.07489 Eigenvalues --- 0.08270 0.08431 0.09317 0.11976 0.12733 Eigenvalues --- 0.15839 0.15892 0.15994 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16022 0.16068 0.16126 Eigenvalues --- 0.16152 0.17215 0.18584 0.22004 0.22069 Eigenvalues --- 0.22960 0.23050 0.23537 0.23660 0.23736 Eigenvalues --- 0.23773 0.24020 0.24794 0.24961 0.25018 Eigenvalues --- 0.25091 0.25101 0.25738 0.25865 0.26504 Eigenvalues --- 0.27363 0.28286 0.30210 0.33336 0.34811 Eigenvalues --- 0.34870 0.35124 0.35455 0.35605 0.35797 Eigenvalues --- 0.35877 0.35912 0.35947 0.36004 0.36066 Eigenvalues --- 0.36301 0.36365 0.36613 0.37295 0.37881 Eigenvalues --- 0.40454 0.41317 0.42181 0.42617 0.42955 Eigenvalues --- 0.43392 0.44268 0.45185 0.46128 0.46289 Eigenvalues --- 0.46955 0.47196 0.47329 0.47514 0.49026 Eigenvalues --- 0.49354 0.50434 0.52093 0.52473 0.53084 Eigenvalues --- 0.54166 0.54385 0.54964 0.56581 0.57028 Eigenvalues --- 0.60700 0.67342 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.82945973D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83796 0.80093 -0.43366 -0.22885 0.02836 RFO-DIIS coefs: -0.00508 -0.00741 0.00776 Iteration 1 RMS(Cart)= 0.00126598 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33881 -0.00002 -0.00000 -0.00004 -0.00004 3.33877 R2 3.17033 0.00001 -0.00005 -0.00001 -0.00007 3.17026 R3 2.54866 0.00002 -0.00002 0.00006 0.00004 2.54870 R4 2.60174 -0.00002 -0.00002 0.00002 -0.00001 2.60173 R5 1.82355 0.00002 -0.00006 0.00006 -0.00000 1.82355 R6 2.66073 -0.00002 0.00018 -0.00012 0.00006 2.66079 R7 2.56486 -0.00001 0.00003 -0.00001 0.00002 2.56488 R8 2.49017 -0.00001 0.00006 -0.00004 0.00001 2.49018 R9 2.55377 -0.00001 0.00004 -0.00004 -0.00001 2.55376 R10 2.48889 0.00001 -0.00001 0.00000 -0.00001 2.48888 R11 2.53982 0.00001 -0.00003 0.00002 -0.00001 2.53981 R12 2.71940 -0.00001 0.00005 -0.00005 0.00000 2.71940 R13 2.53269 0.00002 0.00001 0.00004 0.00004 2.53273 R14 2.51961 -0.00001 0.00006 -0.00008 -0.00002 2.51959 R15 2.19013 -0.00001 0.00002 -0.00002 -0.00000 2.19013 R16 2.03583 -0.00000 0.00001 -0.00001 -0.00000 2.03583 R17 2.03322 0.00000 -0.00002 0.00003 0.00000 2.03322 R18 2.92137 0.00003 0.00007 0.00005 0.00012 2.92150 R19 2.04698 0.00002 -0.00001 0.00004 0.00003 2.04701 R20 2.05593 0.00000 -0.00002 0.00002 -0.00000 2.05593 R21 2.94006 0.00001 -0.00021 0.00011 -0.00009 2.93996 R22 2.78205 -0.00004 -0.00003 0.00000 -0.00003 2.78202 R23 2.63453 0.00003 -0.00012 0.00012 -0.00000 2.63452 R24 2.62797 -0.00006 0.00001 -0.00004 -0.00003 2.62794 R25 2.61311 0.00001 0.00002 0.00000 0.00003 2.61314 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63059 -0.00002 0.00003 -0.00009 -0.00006 2.63053 R28 2.61595 0.00001 -0.00003 0.00007 0.00004 2.61598 R29 2.05226 0.00001 -0.00003 0.00004 0.00001 2.05227 R30 2.58077 0.00004 -0.00013 0.00014 0.00002 2.58078 R31 2.60221 -0.00001 -0.00006 0.00003 -0.00004 2.60217 R32 2.04220 0.00001 -0.00001 0.00003 0.00001 2.04221 R33 2.65148 0.00002 -0.00002 0.00008 0.00006 2.65154 R34 2.03608 0.00000 -0.00000 0.00001 0.00001 2.03609 R35 2.77332 0.00000 0.00002 -0.00004 -0.00002 2.77331 R36 2.64015 0.00000 0.00001 -0.00001 -0.00000 2.64014 R37 2.64198 0.00001 -0.00002 0.00001 -0.00001 2.64197 R38 2.61229 -0.00001 0.00004 -0.00003 0.00001 2.61230 R39 2.04121 0.00000 -0.00003 0.00003 -0.00000 2.04121 R40 2.64064 -0.00000 -0.00001 -0.00001 -0.00001 2.64063 R41 2.04053 0.00001 -0.00002 0.00002 0.00000 2.04053 R42 2.64224 -0.00000 0.00001 -0.00002 -0.00000 2.64224 R43 2.69853 0.00001 -0.00003 0.00005 0.00001 2.69854 R44 2.61014 -0.00000 0.00001 0.00000 0.00001 2.61015 R45 2.04087 0.00000 -0.00002 0.00002 -0.00000 2.04087 R46 2.04028 -0.00000 -0.00001 0.00001 0.00000 2.04029 A1 1.55282 -0.00000 0.00002 -0.00002 0.00000 1.55282 A2 1.90679 0.00000 -0.00009 0.00005 -0.00004 1.90675 A3 1.78886 -0.00001 0.00007 -0.00010 -0.00003 1.78883 A4 1.78509 -0.00002 0.00018 -0.00022 -0.00004 1.78505 A5 1.91584 0.00001 -0.00012 0.00016 0.00003 1.91587 A6 2.10700 -0.00000 0.00005 -0.00007 -0.00001 2.10699 A7 2.25367 -0.00001 0.00006 -0.00011 -0.00005 2.25362 A8 1.95725 -0.00001 0.00006 -0.00006 -0.00001 1.95724 A9 2.01035 0.00002 -0.00016 0.00020 0.00004 2.01039 A10 2.15090 -0.00001 0.00005 -0.00009 -0.00004 2.15087 A11 2.12191 -0.00001 0.00011 -0.00012 -0.00001 2.12190 A12 1.92451 -0.00000 0.00004 -0.00004 -0.00000 1.92450 A13 2.21964 -0.00001 0.00005 -0.00005 -0.00000 2.21964 A14 2.13903 0.00001 -0.00008 0.00009 0.00001 2.13904 A15 1.93016 0.00001 0.00002 -0.00003 -0.00001 1.93016 A16 1.87863 0.00000 -0.00011 0.00012 0.00001 1.87864 A17 1.91746 -0.00001 0.00013 -0.00015 -0.00003 1.91744 A18 1.92809 -0.00001 -0.00003 0.00001 -0.00001 1.92807 A19 1.88813 -0.00000 0.00007 -0.00003 0.00004 1.88817 A20 1.92164 0.00001 -0.00009 0.00008 -0.00000 1.92164 A21 1.83142 0.00003 -0.00001 0.00001 0.00000 1.83143 A22 1.95205 0.00001 0.00008 0.00002 0.00010 1.95215 A23 1.95677 -0.00000 -0.00055 0.00048 -0.00007 1.95671 A24 1.91974 -0.00004 -0.00012 -0.00010 -0.00023 1.91951 A25 1.95068 -0.00004 0.00003 -0.00032 -0.00030 1.95038 A26 1.85501 0.00003 0.00056 -0.00010 0.00046 1.85547 A27 2.09261 0.00005 0.00006 -0.00001 0.00005 2.09266 A28 2.12486 -0.00007 -0.00005 0.00000 -0.00004 2.12482 A29 2.06259 0.00002 -0.00003 0.00001 -0.00002 2.06257 A30 2.06570 -0.00002 0.00010 -0.00008 0.00002 2.06572 A31 2.13953 0.00002 -0.00015 0.00013 -0.00002 2.13950 A32 2.07637 -0.00000 0.00006 -0.00005 0.00001 2.07638 A33 2.06191 -0.00000 -0.00003 0.00002 -0.00001 2.06189 A34 2.08894 -0.00001 0.00012 -0.00010 0.00002 2.08896 A35 2.13138 0.00001 -0.00009 0.00009 -0.00000 2.13138 A36 2.08559 -0.00001 -0.00006 0.00005 -0.00001 2.08558 A37 2.05570 0.00001 -0.00001 0.00002 0.00001 2.05571 A38 2.14099 -0.00000 0.00007 -0.00006 0.00000 2.14100 A39 2.05665 -0.00000 0.00012 -0.00012 0.00001 2.05665 A40 2.03528 -0.00003 -0.00000 -0.00002 -0.00002 2.03526 A41 2.08699 0.00003 0.00007 -0.00006 0.00001 2.08700 A42 2.15998 -0.00001 -0.00007 0.00007 0.00000 2.15998 A43 2.22649 -0.00002 -0.00021 0.00020 -0.00002 2.22648 A44 2.04264 0.00001 0.00013 -0.00006 0.00007 2.04271 A45 2.01401 0.00001 0.00008 -0.00013 -0.00005 2.01395 A46 1.96817 0.00001 -0.00005 0.00006 0.00001 1.96818 A47 2.19324 -0.00001 -0.00007 0.00013 0.00007 2.19331 A48 2.12043 -0.00001 0.00012 -0.00019 -0.00007 2.12037 A49 1.95294 -0.00000 0.00005 -0.00002 0.00002 1.95296 A50 2.10063 -0.00000 -0.00005 0.00000 -0.00004 2.10059 A51 2.22959 0.00001 -0.00000 0.00002 0.00002 2.22961 A52 1.99357 0.00000 -0.00007 0.00004 -0.00003 1.99354 A53 2.10112 -0.00000 0.00002 -0.00003 -0.00001 2.10111 A54 2.18845 -0.00000 0.00005 -0.00001 0.00004 2.18849 A55 2.12080 -0.00001 0.00004 -0.00004 -0.00001 2.12080 A56 2.07886 0.00001 -0.00003 0.00003 0.00000 2.07886 A57 2.08352 -0.00000 -0.00001 0.00001 0.00000 2.08353 A58 2.10334 0.00000 0.00000 -0.00001 -0.00001 2.10334 A59 2.10792 -0.00000 0.00002 -0.00001 0.00001 2.10794 A60 2.07191 -0.00000 -0.00003 0.00002 -0.00001 2.07190 A61 2.08855 0.00000 -0.00001 0.00001 -0.00000 2.08855 A62 2.09995 -0.00000 -0.00000 -0.00001 -0.00001 2.09994 A63 2.09469 -0.00000 0.00001 -0.00001 0.00001 2.09470 A64 2.09888 0.00000 0.00001 -0.00000 0.00001 2.09888 A65 2.09151 -0.00000 -0.00001 0.00001 0.00000 2.09151 A66 2.09280 -0.00000 -0.00000 -0.00001 -0.00001 2.09279 A67 2.08773 0.00000 -0.00002 0.00001 -0.00001 2.08772 A68 2.09403 -0.00000 0.00002 -0.00001 0.00001 2.09404 A69 2.10143 -0.00000 -0.00000 0.00000 0.00000 2.10143 A70 2.10435 -0.00000 0.00002 -0.00002 0.00000 2.10436 A71 2.07936 0.00000 0.00000 0.00002 0.00002 2.07938 A72 2.09947 0.00000 -0.00002 0.00000 -0.00002 2.09945 A73 3.14175 0.00001 -0.00004 0.00010 0.00006 3.14181 A74 3.13980 0.00010 0.00085 0.00090 0.00174 3.14154 D1 -0.00534 -0.00002 0.00017 -0.00049 -0.00032 -0.00566 D2 3.08088 -0.00001 0.00027 -0.00031 -0.00004 3.08084 D3 0.00145 0.00002 -0.00023 0.00054 0.00032 0.00177 D4 3.13617 0.00001 -0.00006 0.00022 0.00016 3.13632 D5 -2.84631 -0.00002 0.00072 -0.00067 0.00005 -2.84626 D6 -0.76557 -0.00004 0.00062 -0.00078 -0.00016 -0.76573 D7 1.31616 0.00001 0.00101 -0.00056 0.00044 1.31660 D8 0.00278 0.00003 0.00031 0.00003 0.00034 0.00312 D9 3.13689 -0.00000 -0.00000 -0.00004 -0.00004 3.13685 D10 -0.01109 -0.00002 -0.00011 -0.00009 -0.00020 -0.01129 D11 3.13338 -0.00001 -0.00004 -0.00004 -0.00008 3.13330 D12 -0.01303 0.00002 0.00027 -0.00010 0.00017 -0.01286 D13 -3.04155 0.00002 0.00034 0.00009 0.00043 -3.04113 D14 0.00634 -0.00003 -0.00036 0.00004 -0.00032 0.00602 D15 -3.12790 0.00000 -0.00006 0.00011 0.00005 -3.12785 D16 0.01596 -0.00000 -0.00010 0.00013 0.00003 0.01599 D17 -3.12835 -0.00001 -0.00017 0.00008 -0.00009 -3.12844 D18 3.03220 -0.00000 -0.00018 -0.00007 -0.00025 3.03195 D19 -0.11211 -0.00001 -0.00025 -0.00012 -0.00037 -0.11248 D20 1.75929 -0.00000 -0.00027 0.00008 -0.00018 1.75911 D21 -0.34841 0.00000 -0.00018 0.00001 -0.00017 -0.34858 D22 -2.44086 -0.00000 -0.00008 -0.00007 -0.00016 -2.44101 D23 -1.24500 -0.00000 -0.00017 0.00029 0.00012 -1.24488 D24 2.93048 0.00000 -0.00008 0.00022 0.00014 2.93062 D25 0.83804 -0.00000 0.00001 0.00013 0.00015 0.83818 D26 0.00788 0.00001 -0.00006 0.00029 0.00023 0.00811 D27 -3.08096 0.00000 -0.00015 0.00011 -0.00004 -3.08100 D28 -0.00686 0.00000 -0.00012 0.00013 0.00001 -0.00684 D29 -3.13843 -0.00000 -0.00008 -0.00005 -0.00014 -3.13857 D30 1.21206 0.00000 0.00001 -0.00018 -0.00017 1.21189 D31 -0.89022 -0.00001 -0.00001 -0.00016 -0.00018 -0.89040 D32 -2.94641 -0.00000 -0.00065 0.00023 -0.00041 -2.94683 D33 -2.99311 0.00001 -0.00013 -0.00004 -0.00017 -2.99328 D34 1.18779 -0.00001 -0.00015 -0.00002 -0.00018 1.18761 D35 -0.86841 0.00000 -0.00078 0.00037 -0.00042 -0.86882 D36 -0.88859 0.00001 -0.00021 0.00005 -0.00016 -0.88875 D37 -2.99087 -0.00001 -0.00023 0.00007 -0.00016 -2.99104 D38 1.23612 0.00000 -0.00086 0.00046 -0.00040 1.23571 D39 -0.06847 0.00000 -0.00038 0.00007 -0.00031 -0.06878 D40 -3.12364 0.00001 -0.00016 -0.00003 -0.00019 -3.12383 D41 1.95934 0.00002 -0.00042 0.00003 -0.00038 1.95895 D42 -1.09582 0.00003 -0.00019 -0.00007 -0.00026 -1.09609 D43 -2.20928 -0.00002 -0.00012 -0.00047 -0.00059 -2.20988 D44 1.01874 -0.00002 0.00010 -0.00058 -0.00047 1.01827 D45 0.10278 -0.00001 0.00039 0.00010 0.00049 0.10327 D46 -3.02814 -0.00001 0.00021 0.00003 0.00024 -3.02790 D47 -1.94799 -0.00002 0.00074 -0.00002 0.00073 -1.94726 D48 1.20428 -0.00002 0.00056 -0.00009 0.00047 1.20475 D49 2.24061 0.00003 0.00052 0.00036 0.00088 2.24149 D50 -0.89032 0.00003 0.00035 0.00028 0.00063 -0.88969 D51 -3.08685 0.00000 0.00002 -0.00002 0.00001 -3.08685 D52 -0.00651 0.00000 0.00018 -0.00002 0.00016 -0.00636 D53 -0.02863 -0.00000 -0.00020 0.00008 -0.00011 -0.02874 D54 3.05171 -0.00000 -0.00004 0.00008 0.00004 3.05175 D55 0.04135 0.00000 0.00013 -0.00013 0.00001 0.04135 D56 3.13606 -0.00000 0.00016 -0.00021 -0.00005 3.13601 D57 -3.01525 0.00001 0.00035 -0.00023 0.00012 -3.01512 D58 0.07947 -0.00000 0.00037 -0.00031 0.00006 0.07953 D59 3.13591 0.00000 0.00014 -0.00019 -0.00005 3.13586 D60 -0.05302 0.00000 -0.00005 0.00017 0.00013 -0.05289 D61 0.05331 0.00000 -0.00001 -0.00019 -0.00020 0.05311 D62 -3.13562 0.00000 -0.00019 0.00017 -0.00002 -3.13564 D63 -3.10115 -0.00000 -0.00006 0.00016 0.00009 -3.10106 D64 0.08495 -0.00000 -0.00005 -0.00003 -0.00009 0.08487 D65 0.08850 -0.00000 0.00013 -0.00022 -0.00009 0.08841 D66 -3.00859 -0.00001 0.00014 -0.00040 -0.00026 -3.00885 D67 -0.03869 -0.00000 0.00003 -0.00000 0.00003 -0.03866 D68 3.05613 0.00000 0.00002 0.00020 0.00021 3.05634 D69 3.04848 -0.00000 -0.00026 0.00018 -0.00008 3.04840 D70 -0.04492 0.00001 -0.00029 0.00027 -0.00002 -0.04494 D71 0.08713 -0.00001 -0.00088 0.00014 -0.00074 0.08638 D72 -3.11435 0.00000 -0.00077 0.00034 -0.00043 -3.11478 D73 -3.06499 -0.00001 -0.00070 0.00021 -0.00049 -3.06548 D74 0.01672 0.00000 -0.00060 0.00041 -0.00019 0.01654 D75 0.00272 -0.00001 0.00025 -0.00051 -0.00026 0.00246 D76 3.13371 -0.00001 0.00021 -0.00032 -0.00011 3.13361 D77 -3.13137 -0.00000 0.00007 -0.00016 -0.00009 -3.13146 D78 -0.00037 0.00000 0.00003 0.00004 0.00007 -0.00031 D79 -3.07481 -0.00001 -0.00072 -0.00034 -0.00106 -3.07586 D80 0.06748 -0.00001 -0.00073 -0.00031 -0.00104 0.06644 D81 0.07799 -0.00001 -0.00068 -0.00054 -0.00122 0.07677 D82 -3.06291 -0.00001 -0.00069 -0.00052 -0.00121 -3.06411 D83 -3.13848 -0.00000 -0.00002 0.00000 -0.00002 -3.13850 D84 0.00867 -0.00000 -0.00007 -0.00003 -0.00010 0.00857 D85 0.00241 -0.00000 -0.00000 -0.00003 -0.00003 0.00238 D86 -3.13362 -0.00000 -0.00006 -0.00005 -0.00012 -3.13374 D87 3.13867 0.00000 0.00001 0.00001 0.00002 3.13869 D88 -0.00139 0.00000 0.00002 -0.00002 0.00000 -0.00138 D89 -0.00224 0.00000 -0.00000 0.00003 0.00003 -0.00221 D90 3.14089 0.00000 0.00001 0.00001 0.00002 3.14091 D91 -0.00082 0.00000 0.00001 0.00002 0.00003 -0.00078 D92 -3.14076 -0.00000 -0.00002 -0.00001 -0.00002 -3.14079 D93 3.13533 0.00000 0.00007 0.00005 0.00012 3.13545 D94 -0.00462 0.00000 0.00004 0.00002 0.00006 -0.00456 D95 -0.00097 -0.00000 -0.00002 -0.00002 -0.00003 -0.00101 D96 3.14111 -0.00001 -0.00004 -0.00005 -0.00009 3.14102 D97 3.13898 -0.00000 0.00001 0.00001 0.00002 3.13900 D98 -0.00212 -0.00000 -0.00001 -0.00003 -0.00003 -0.00216 D99 0.00114 0.00000 0.00001 0.00002 0.00003 0.00118 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14126 D101 -3.14094 0.00001 0.00003 0.00006 0.00009 -3.14085 D102 -0.00017 0.00000 0.00004 0.00003 0.00007 -0.00010 D103 0.00048 -0.00000 -0.00000 -0.00003 -0.00003 0.00045 D104 3.14052 -0.00000 -0.00001 -0.00001 -0.00002 3.14050 D105 -3.14029 0.00000 -0.00001 -0.00001 -0.00001 -3.14031 D106 -0.00025 0.00000 -0.00002 0.00002 -0.00000 -0.00025 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005369 0.000006 NO RMS Displacement 0.001266 0.000004 NO Predicted change in Energy=-2.618311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228602 5.343370 7.760961 2 9 0 -0.196054 7.368475 1.415576 3 9 0 2.997138 10.100432 4.849533 4 8 0 2.755620 5.898698 5.089529 5 1 0 1.812315 5.709028 5.016130 6 7 0 4.876459 6.222613 1.531827 7 7 0 4.823361 8.230175 2.563923 8 7 0 4.704018 7.228194 3.462840 9 7 0 1.901693 7.716667 8.766608 10 7 0 -0.131117 9.170205 15.925604 11 6 0 4.927812 7.574804 1.426286 12 6 0 4.726043 6.043428 2.828640 13 6 0 4.439495 7.511489 4.848705 14 6 0 2.943925 7.291597 5.172744 15 6 0 2.059607 8.057719 4.147349 16 6 0 1.276992 7.348091 3.237657 17 6 0 0.554269 8.059717 2.297747 18 6 0 0.538080 9.451454 2.275057 19 6 0 1.346341 10.156822 3.149991 20 6 0 2.099035 9.443555 4.038705 21 6 0 2.589953 7.820291 6.500339 22 6 0 2.231084 7.104590 7.620672 23 6 0 1.789733 5.502590 9.372321 24 6 0 1.658573 6.847994 9.748448 25 6 0 1.277550 7.324085 11.083334 26 6 0 1.093066 6.439605 12.148961 27 6 0 0.730560 6.910368 13.397125 28 6 0 0.548572 8.281921 13.592920 29 6 0 0.732883 9.175425 12.533355 30 6 0 1.094885 8.694660 11.290126 31 6 0 0.173410 8.772123 14.880615 32 1 0 5.052190 8.089531 0.488101 33 1 0 4.633226 5.106297 3.349032 34 1 0 1.257804 6.269493 3.204796 35 1 0 -0.149327 9.938612 1.589801 36 1 0 2.600660 8.894254 6.620286 37 1 0 1.636886 4.628812 9.983918 38 1 0 1.235250 5.377090 12.016304 39 1 0 0.589532 6.224020 14.218717 40 1 0 0.591339 10.234605 12.689773 41 1 0 1.239082 9.374789 10.464097 42 1 0 4.719424 8.541680 5.032370 43 1 0 5.025031 6.846639 5.480177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088294 0.000000 3 F 5.629983 5.426982 0.000000 4 O 2.778972 4.936655 4.215507 0.000000 5 H 2.800196 4.444244 4.551483 0.964981 0.000000 6 N 6.825417 5.201626 5.438428 4.154531 4.668310 7 N 6.486572 5.220705 3.472314 4.011237 4.629892 8 N 5.306043 5.312408 3.617473 2.865298 3.616977 9 N 2.598218 7.652415 4.714427 4.189882 4.254961 10 N 9.320641 14.621606 11.546890 11.681461 11.609190 11 C 7.238310 5.128030 4.671715 4.576800 5.106312 12 C 5.572709 5.289570 4.851021 3.002521 3.658791 13 C 4.250885 5.770195 2.963617 2.344040 3.190450 14 C 3.317551 4.897111 2.827871 1.408031 1.951819 15 C 4.522659 3.609107 2.354719 2.456321 2.516403 16 C 5.038328 2.343130 3.623869 2.777862 2.477109 17 C 6.326819 1.348713 4.079674 4.160529 3.807627 18 C 7.058992 2.369908 3.618848 5.045871 4.810708 19 C 6.723746 3.627956 2.369969 4.886666 4.845873 20 C 5.539269 4.056378 1.376778 3.755176 3.870951 21 C 2.802656 5.815565 2.844293 2.389634 2.695372 22 C 1.766801 6.668122 4.152243 2.852367 2.984393 23 C 1.677629 8.410391 6.561524 4.408191 4.361138 24 C 2.557134 8.552620 6.030712 4.879569 4.869878 25 C 3.983202 9.779521 7.037426 6.335780 6.301218 26 C 4.663231 10.850355 8.385035 7.272705 7.206132 27 C 6.038706 12.026055 9.400810 8.610488 8.535484 28 C 6.743095 12.234237 9.260091 9.102662 9.043127 29 C 6.300601 11.301903 8.063722 8.380868 8.348039 30 C 4.997146 10.046493 6.861196 7.001631 6.985107 31 C 8.165148 13.543043 10.505259 10.525671 10.458328 32 H 8.270946 5.378123 5.223892 5.589913 6.055298 33 H 5.030262 5.672535 5.465315 2.680043 3.331672 34 H 4.749609 2.553973 4.517360 2.435808 1.975483 35 H 8.053198 2.576460 4.533462 6.083397 5.785944 36 H 3.748112 6.102346 2.178906 3.367578 3.652461 37 H 2.408788 9.180518 7.625669 5.178727 5.086901 38 H 4.369878 10.880702 8.762238 7.110823 7.031758 39 H 6.720469 12.878173 10.421360 9.388281 9.297742 40 H 7.134284 11.659426 8.202149 9.013762 8.992021 41 H 4.953628 9.378733 5.927955 6.577923 6.591414 42 H 4.886573 6.214462 2.330109 3.293197 4.058999 43 H 3.909195 6.637245 3.885516 2.490265 3.439628 6 7 8 9 10 6 N 0.000000 7 N 2.257952 0.000000 8 N 2.183973 1.351393 0.000000 9 N 7.963886 6.875546 6.018437 0.000000 10 N 15.522401 14.281633 13.508161 7.582632 0.000000 11 C 1.357275 1.317057 2.077926 7.940897 15.439180 12 C 1.317747 2.204861 1.344011 6.784994 14.314301 13 C 3.585222 2.425715 1.439045 4.672526 12.097088 14 C 4.258367 3.349500 2.454733 3.766005 11.340593 15 C 4.259486 3.189877 2.854746 4.634523 12.031799 16 C 4.139169 3.716009 3.436509 5.576325 12.895227 17 C 4.758456 4.280776 4.389680 6.616601 13.690195 18 C 5.458877 4.465265 4.869164 6.856323 13.669834 19 C 5.527946 4.018098 4.466401 6.148916 12.898550 20 C 4.936901 3.327044 3.467763 5.037277 12.097383 21 C 5.697964 4.544391 3.747833 2.370742 9.902632 22 C 6.697009 5.792888 4.839240 1.340264 8.877987 23 C 8.456930 7.937059 6.811221 2.298164 7.751553 24 C 8.846398 7.971431 6.994866 1.333308 6.837610 25 C 10.266288 9.272224 8.355944 2.431233 5.370296 26 C 11.273184 10.440029 9.439785 3.704737 4.818489 27 C 12.587565 11.655522 10.704177 4.843899 3.498936 28 C 12.978494 11.828579 10.999845 5.044178 2.586975 29 C 12.121136 10.817351 10.091375 4.205053 3.500554 30 C 10.753405 9.500731 8.743155 2.824102 4.818390 31 C 14.380849 13.176367 12.380457 6.440654 1.158969 32 H 2.146073 2.093127 3.116441 8.865571 16.320265 33 H 2.146522 3.226633 2.126125 6.604955 14.049359 34 H 3.986940 4.119246 3.586375 5.782963 13.121059 35 H 6.250643 5.347456 5.865970 7.787829 14.356393 36 H 6.181370 4.672845 4.143590 2.545970 9.701943 37 H 9.190913 8.841932 7.660844 3.329686 7.684642 38 H 11.130928 10.505338 9.413855 4.059345 5.615809 39 H 13.391598 12.561217 11.559681 5.803038 3.480346 40 H 12.607858 11.156191 10.539873 4.842341 3.482168 41 H 10.146535 8.750425 8.101311 2.463715 5.634480 42 H 4.201968 2.490195 2.046682 4.750241 11.940911 43 H 4.000118 3.234097 2.078047 4.616581 11.878206 11 12 13 14 15 11 C 0.000000 12 C 2.086245 0.000000 13 C 3.457660 2.513558 0.000000 14 C 4.248759 3.198233 1.545989 0.000000 15 C 3.982962 3.592526 2.540499 1.555762 0.000000 16 C 4.081783 3.710175 3.552971 2.554686 1.394130 17 C 4.485806 4.663793 4.680056 3.816552 2.384759 18 C 4.848915 5.427719 5.060452 4.341620 2.786220 19 C 4.739717 5.333448 4.410332 3.854001 2.430989 20 C 4.280064 4.463888 3.141136 2.575036 1.390647 21 C 5.592125 4.604508 2.498812 1.472183 2.423675 22 C 6.772286 5.505856 3.567415 2.556456 3.605805 23 C 8.790966 7.192648 5.614269 4.708413 5.822529 24 C 8.970761 7.611862 5.672851 4.773466 5.744264 25 C 10.326947 9.037265 6.993112 6.141086 7.018384 26 C 11.444200 10.011187 8.101930 7.267681 8.220602 27 C 12.702732 11.331741 9.337721 8.525537 9.414942 28 C 12.950086 11.761455 9.601778 8.810098 9.568297 29 C 11.980250 10.951540 8.692612 7.913034 8.563559 30 C 10.641463 9.581810 7.353789 6.542927 7.235720 31 C 14.319807 13.168992 10.973965 10.203454 10.921131 32 H 1.077315 3.125866 4.441216 5.198785 4.727226 33 H 3.142810 1.075935 2.841038 3.309863 3.996463 34 H 4.282043 3.495895 3.790534 2.785771 2.174637 35 H 5.602827 6.362108 6.129329 5.423318 3.867583 36 H 5.842450 5.198177 2.903766 2.186714 2.666073 37 H 9.630271 7.920987 6.521875 5.652094 6.782450 38 H 11.428623 9.851031 8.136173 7.308845 8.353789 39 H 13.575403 12.119289 10.211607 9.408109 10.341954 40 H 12.359032 11.484933 9.149099 8.408430 8.936870 41 H 9.926162 9.030895 6.726601 5.936716 6.504555 42 H 3.739267 3.331326 1.083230 2.175962 2.844663 43 H 4.119916 2.786609 1.087950 2.150233 3.469421 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428317 1.392016 0.000000 19 C 2.810954 2.398239 1.384319 0.000000 20 C 2.389226 2.707812 2.355228 1.365691 0.000000 21 C 3.548512 4.675801 4.972312 4.269752 2.989252 22 C 4.492261 5.661935 6.078621 5.485060 4.280033 23 C 6.426732 7.623311 8.217744 7.783050 6.638851 24 C 6.541109 7.628939 7.992815 7.388198 6.287457 25 C 7.845714 8.845950 9.091659 8.424195 7.402283 26 C 8.959382 9.998074 10.337951 9.739780 8.707006 27 C 10.183565 11.160120 11.410284 10.766727 9.791312 28 C 10.422769 11.297360 11.378135 10.639852 9.748659 29 C 9.489215 10.297785 10.263860 9.454469 8.607981 30 C 8.166313 9.030963 9.063898 8.274234 7.358822 31 C 11.781521 12.608773 12.629116 11.870160 11.032038 32 H 4.728838 4.848401 5.042344 5.009258 4.812618 33 H 4.037617 5.144490 6.066632 6.029182 5.070461 34 H 1.079270 2.126641 3.392240 3.888724 3.387882 35 H 3.385352 2.127553 1.086014 2.172287 3.361152 36 H 3.947771 4.854741 4.842079 3.900044 2.686619 37 H 7.282585 8.486483 9.159246 8.794650 7.664260 38 H 8.997290 10.104978 10.581984 10.073216 8.995796 39 H 11.059829 12.061532 12.372146 11.770997 10.783165 40 H 9.906795 10.617237 10.444256 9.569928 8.817023 41 H 7.505356 8.299859 8.219347 7.356577 6.483048 42 H 4.061526 5.005893 5.090590 4.186852 2.944009 43 H 4.396379 5.620243 6.098408 5.469903 4.169325 21 22 23 24 25 21 C 0.000000 22 C 1.377011 0.000000 23 C 3.776291 2.414430 0.000000 24 C 3.516112 2.218342 1.403134 0.000000 25 C 4.792960 3.598254 2.551027 1.467570 0.000000 26 C 6.004490 4.716216 3.012154 2.499809 1.397104 27 C 7.200761 5.971324 4.393488 3.765361 2.413295 28 C 7.394933 6.315433 5.203711 4.250672 2.783322 29 C 6.456189 5.537817 4.959716 3.745603 2.413853 30 C 5.093310 4.157422 3.788152 2.470767 1.398072 31 C 8.773522 7.727966 6.606334 5.678655 4.211328 32 H 6.502470 7.733196 9.811487 9.940427 11.273544 33 H 4.633731 5.292482 6.672519 7.268741 8.717716 34 H 3.878170 4.598328 6.237744 6.581387 7.948831 35 H 6.008687 7.075976 9.165471 8.909766 9.949819 36 H 1.080693 2.083328 4.442374 3.854881 4.912723 37 H 4.819668 3.473828 1.077451 2.231744 2.932973 38 H 6.183067 4.826751 2.704412 2.736043 2.159400 39 H 8.131612 6.855968 5.044649 4.638480 3.393249 40 H 6.937757 6.179122 5.902000 4.610805 3.394505 41 H 4.466843 3.771331 4.060679 2.659477 2.142504 42 H 2.685141 3.867347 6.054283 5.871863 7.067051 43 H 2.813953 3.529079 5.236641 5.436099 6.757732 26 27 28 29 30 26 C 0.000000 27 C 1.382368 0.000000 28 C 2.403252 1.397359 0.000000 29 C 2.786073 2.424168 1.398213 0.000000 30 C 2.413063 2.784937 2.402430 1.381231 0.000000 31 C 3.707875 2.444850 1.428007 2.446486 3.707658 32 H 12.424677 13.664181 13.858422 12.842263 11.519991 33 H 9.578580 10.929302 11.476333 10.776004 9.405167 34 H 8.947299 10.226059 10.604998 9.784784 8.442780 35 H 11.192964 12.221185 12.136991 11.005549 9.858589 36 H 6.234131 7.304699 7.294082 6.207417 4.910662 37 H 2.874391 4.204391 5.249240 5.290420 4.304772 38 H 1.080163 2.124222 3.375690 3.866143 3.399015 39 H 2.141007 1.079803 2.151338 3.401733 3.864723 40 H 3.866036 3.401512 2.151855 1.079983 2.141029 41 H 3.387535 3.864534 3.385365 2.139582 1.079672 42 H 8.259241 9.409641 9.526096 8.518152 7.233270 43 H 7.752336 9.006920 9.376317 8.578642 7.253739 31 32 33 34 35 31 C 0.000000 32 H 15.212261 0.000000 33 H 12.895955 4.154533 0.000000 34 H 11.990155 5.009026 3.573136 0.000000 35 H 13.345808 5.629265 7.022747 4.248607 0.000000 36 H 8.610429 6.652915 5.401948 4.512007 5.827426 37 H 6.579242 10.668244 7.295736 6.985129 10.091864 38 H 4.567059 12.442903 9.313494 8.856611 11.464575 39 H 2.665352 14.557653 11.651215 11.034269 13.184597 40 H 2.667078 13.167435 11.396747 10.301994 11.128593 41 H 4.583066 10.756959 8.964618 7.895610 8.999927 42 H 10.849299 4.578816 3.826606 4.526111 6.124331 43 H 10.752393 5.144545 2.779222 4.438744 7.174211 36 37 38 39 40 36 H 0.000000 37 H 5.516962 0.000000 38 H 6.584208 2.202686 0.000000 39 H 8.301261 4.644906 2.446398 0.000000 40 H 6.532426 6.311873 4.946073 4.292140 0.000000 41 H 4.106055 4.786764 4.288468 4.944333 2.472345 42 H 2.671132 7.023561 8.421961 10.335208 8.862444 43 H 3.371966 6.056564 7.696945 9.819541 9.116700 41 42 43 41 H 0.000000 42 H 6.504653 0.000000 43 H 6.750141 1.779633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355150 0.0584382 0.0556319 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1053151782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0701245480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000029 -0.000099 -0.000007 Rot= 1.000000 0.000001 -0.000005 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3189 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3142 3018. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591441 A.U. after 8 cycles NFock= 8 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 0.000004083 0.000014229 -0.000030835 2 9 -0.000016240 0.000002060 -0.000002924 3 9 -0.000006232 -0.000016811 -0.000000231 4 8 0.000026086 0.000043876 -0.000026461 5 1 -0.000026181 -0.000006173 0.000022028 6 7 0.000005411 0.000008922 0.000001141 7 7 0.000011890 0.000006896 0.000006349 8 7 0.000009833 0.000015681 0.000015356 9 7 -0.000015110 0.000009912 0.000023189 10 7 -0.000002067 -0.000004389 -0.000015406 11 6 -0.000019818 -0.000023631 -0.000004502 12 6 -0.000007066 -0.000005515 -0.000010312 13 6 0.000021391 0.000023074 -0.000012908 14 6 -0.000051833 -0.000094648 0.000043659 15 6 -0.000008168 0.000076390 -0.000026323 16 6 -0.000009156 -0.000035976 -0.000005636 17 6 0.000028240 0.000020221 0.000026849 18 6 -0.000018098 -0.000013489 -0.000016142 19 6 -0.000016165 0.000009994 -0.000025944 20 6 0.000038275 -0.000034304 0.000050137 21 6 0.000023004 0.000017739 -0.000020370 22 6 0.000010844 -0.000029545 -0.000013729 23 6 -0.000001214 -0.000019182 0.000031172 24 6 0.000002693 0.000015601 -0.000024128 25 6 0.000004840 -0.000004206 -0.000001549 26 6 -0.000009845 0.000007115 0.000020297 27 6 0.000007373 -0.000007580 -0.000020224 28 6 -0.000005228 0.000003826 -0.000007638 29 6 0.000004438 -0.000015131 -0.000004082 30 6 0.000005202 0.000015674 0.000009453 31 6 0.000017000 0.000003773 0.000026380 32 1 -0.000001634 0.000000422 -0.000000688 33 1 -0.000001009 -0.000003179 -0.000005613 34 1 -0.000003504 0.000003697 -0.000008439 35 1 0.000004507 0.000011951 -0.000001037 36 1 -0.000000139 0.000005993 0.000000380 37 1 0.000003662 0.000000129 -0.000001954 38 1 -0.000002297 -0.000002951 -0.000000841 39 1 0.000000695 -0.000003575 0.000004436 40 1 0.000002599 0.000004414 0.000002540 41 1 0.000002424 -0.000001339 0.000001531 42 1 -0.000009580 0.000008642 0.000002388 43 1 -0.000003907 -0.000008607 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094648 RMS 0.000019541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045069 RMS 0.000009657 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 DE= -2.20D-07 DEPred=-2.62D-07 R= 8.39D-01 Trust test= 8.39D-01 RLast= 3.91D-03 DXMaxT set to 1.54D-01 ITU= 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00284 0.00501 0.00943 0.01212 0.01235 Eigenvalues --- 0.01311 0.01493 0.01618 0.01716 0.01833 Eigenvalues --- 0.01845 0.01885 0.02047 0.02095 0.02118 Eigenvalues --- 0.02126 0.02150 0.02182 0.02190 0.02199 Eigenvalues --- 0.02220 0.02225 0.02240 0.02257 0.02258 Eigenvalues --- 0.02259 0.02291 0.02344 0.02357 0.02426 Eigenvalues --- 0.02512 0.02538 0.02565 0.02883 0.03471 Eigenvalues --- 0.05241 0.05463 0.05552 0.06737 0.07318 Eigenvalues --- 0.07967 0.08341 0.09294 0.12002 0.12747 Eigenvalues --- 0.15843 0.15861 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16023 0.16066 0.16105 Eigenvalues --- 0.16187 0.16852 0.18759 0.21967 0.22053 Eigenvalues --- 0.22975 0.23038 0.23523 0.23689 0.23758 Eigenvalues --- 0.23840 0.24084 0.24805 0.24960 0.25027 Eigenvalues --- 0.25044 0.25092 0.25747 0.25867 0.26455 Eigenvalues --- 0.27488 0.28298 0.30640 0.33376 0.34870 Eigenvalues --- 0.35010 0.35194 0.35461 0.35562 0.35797 Eigenvalues --- 0.35878 0.35924 0.35948 0.36012 0.36091 Eigenvalues --- 0.36306 0.36374 0.36617 0.37436 0.37783 Eigenvalues --- 0.40503 0.41292 0.42187 0.42656 0.42952 Eigenvalues --- 0.43453 0.44461 0.45120 0.46131 0.46344 Eigenvalues --- 0.46934 0.47234 0.47324 0.47552 0.49301 Eigenvalues --- 0.49408 0.50541 0.52090 0.52456 0.52488 Eigenvalues --- 0.54145 0.54201 0.54991 0.56143 0.57091 Eigenvalues --- 0.60842 0.67909 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.42498219D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39129 -0.13925 -0.00994 -0.20088 -0.09939 RFO-DIIS coefs: 0.03448 0.00648 0.00857 0.00863 Iteration 1 RMS(Cart)= 0.00143138 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33877 -0.00001 -0.00011 0.00003 -0.00009 3.33868 R2 3.17026 0.00002 -0.00015 0.00012 -0.00003 3.17023 R3 2.54870 0.00001 0.00008 -0.00002 0.00005 2.54875 R4 2.60173 -0.00001 -0.00001 -0.00002 -0.00002 2.60171 R5 1.82355 0.00002 -0.00003 0.00005 0.00002 1.82357 R6 2.66079 -0.00004 0.00003 -0.00004 -0.00001 2.66078 R7 2.56488 -0.00001 0.00002 -0.00002 -0.00000 2.56488 R8 2.49018 -0.00001 0.00010 -0.00008 0.00002 2.49020 R9 2.55376 -0.00000 0.00003 -0.00003 0.00000 2.55376 R10 2.48888 0.00001 -0.00000 0.00001 0.00000 2.48888 R11 2.53981 0.00001 -0.00007 0.00006 -0.00000 2.53981 R12 2.71940 -0.00001 0.00006 -0.00005 0.00000 2.71940 R13 2.53273 0.00002 0.00006 0.00000 0.00006 2.53279 R14 2.51959 -0.00001 0.00000 -0.00002 -0.00002 2.51956 R15 2.19013 -0.00001 0.00001 -0.00001 -0.00001 2.19013 R16 2.03583 0.00000 0.00002 -0.00002 0.00000 2.03583 R17 2.03322 0.00000 0.00001 -0.00000 0.00000 2.03323 R18 2.92150 0.00002 0.00015 0.00003 0.00018 2.92168 R19 2.04701 0.00001 0.00003 0.00001 0.00003 2.04704 R20 2.05593 0.00000 0.00000 0.00000 0.00001 2.05593 R21 2.93996 0.00001 -0.00015 0.00010 -0.00005 2.93992 R22 2.78202 -0.00002 -0.00005 -0.00002 -0.00008 2.78195 R23 2.63452 0.00002 -0.00004 0.00005 0.00001 2.63453 R24 2.62794 -0.00005 -0.00002 -0.00005 -0.00008 2.62787 R25 2.61314 -0.00000 0.00003 -0.00001 0.00002 2.61316 R26 2.03952 -0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63053 -0.00001 -0.00011 0.00005 -0.00007 2.63046 R28 2.61598 0.00000 0.00007 -0.00003 0.00004 2.61603 R29 2.05227 0.00000 0.00001 0.00000 0.00001 2.05228 R30 2.58078 0.00003 0.00002 0.00003 0.00005 2.58083 R31 2.60217 -0.00000 -0.00002 -0.00001 -0.00004 2.60214 R32 2.04221 0.00001 0.00000 0.00001 0.00002 2.04223 R33 2.65154 0.00002 0.00006 0.00001 0.00007 2.65161 R34 2.03609 -0.00000 0.00002 -0.00001 0.00001 2.03609 R35 2.77331 0.00001 -0.00005 0.00004 -0.00000 2.77330 R36 2.64014 0.00001 -0.00002 0.00002 0.00000 2.64015 R37 2.64197 0.00001 -0.00005 0.00005 -0.00000 2.64197 R38 2.61230 -0.00002 0.00006 -0.00006 -0.00000 2.61229 R39 2.04121 0.00000 -0.00000 0.00000 -0.00000 2.04121 R40 2.64063 0.00000 -0.00004 0.00002 -0.00001 2.64061 R41 2.04053 0.00001 -0.00001 0.00002 0.00001 2.04054 R42 2.64224 -0.00000 -0.00000 -0.00000 -0.00001 2.64223 R43 2.69854 0.00001 0.00002 -0.00000 0.00002 2.69856 R44 2.61015 -0.00001 0.00004 -0.00004 0.00001 2.61015 R45 2.04087 0.00001 -0.00002 0.00002 0.00000 2.04088 R46 2.04029 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55282 -0.00000 0.00005 -0.00004 0.00001 1.55283 A2 1.90675 0.00000 -0.00006 0.00003 -0.00003 1.90672 A3 1.78883 0.00000 0.00006 -0.00007 -0.00001 1.78882 A4 1.78505 -0.00000 0.00013 -0.00013 -0.00000 1.78505 A5 1.91587 -0.00000 -0.00006 0.00006 -0.00000 1.91587 A6 2.10699 0.00000 0.00008 -0.00006 0.00002 2.10701 A7 2.25362 -0.00000 -0.00007 0.00001 -0.00006 2.25355 A8 1.95724 -0.00001 0.00004 -0.00005 -0.00001 1.95723 A9 2.01039 0.00001 -0.00013 0.00014 0.00001 2.01040 A10 2.15087 -0.00000 0.00003 -0.00005 -0.00002 2.15085 A11 2.12190 -0.00000 0.00010 -0.00009 0.00001 2.12191 A12 1.92450 0.00000 -0.00000 0.00001 0.00001 1.92451 A13 2.21964 -0.00001 0.00004 -0.00005 -0.00002 2.21962 A14 2.13904 0.00000 -0.00003 0.00005 0.00001 2.13905 A15 1.93016 0.00001 0.00000 0.00004 0.00004 1.93020 A16 1.87864 0.00000 -0.00006 0.00009 0.00003 1.87867 A17 1.91744 -0.00000 0.00001 -0.00004 -0.00003 1.91740 A18 1.92807 -0.00001 0.00004 -0.00009 -0.00004 1.92803 A19 1.88817 -0.00001 0.00005 -0.00006 -0.00001 1.88816 A20 1.92164 0.00001 -0.00004 0.00006 0.00002 1.92166 A21 1.83143 0.00002 -0.00005 0.00012 0.00006 1.83149 A22 1.95215 0.00000 -0.00001 0.00013 0.00012 1.95227 A23 1.95671 0.00001 -0.00018 0.00015 -0.00002 1.95668 A24 1.91951 -0.00001 -0.00024 -0.00003 -0.00027 1.91924 A25 1.95038 -0.00002 -0.00022 -0.00016 -0.00039 1.94999 A26 1.85547 0.00001 0.00067 -0.00020 0.00047 1.85594 A27 2.09266 0.00002 -0.00004 0.00008 0.00003 2.09270 A28 2.12482 -0.00004 0.00011 -0.00018 -0.00008 2.12475 A29 2.06257 0.00002 -0.00006 0.00009 0.00003 2.06260 A30 2.06572 -0.00002 0.00007 -0.00009 -0.00002 2.06571 A31 2.13950 0.00002 -0.00011 0.00012 0.00001 2.13951 A32 2.07638 0.00000 0.00006 -0.00004 0.00002 2.07640 A33 2.06189 -0.00000 -0.00001 -0.00001 -0.00002 2.06187 A34 2.08896 -0.00001 0.00007 -0.00007 -0.00001 2.08895 A35 2.13138 0.00002 -0.00005 0.00008 0.00003 2.13141 A36 2.08558 -0.00001 0.00005 -0.00007 -0.00002 2.08556 A37 2.05571 0.00001 -0.00005 0.00010 0.00005 2.05576 A38 2.14100 -0.00001 0.00001 -0.00003 -0.00002 2.14097 A39 2.05665 0.00000 -0.00006 0.00007 0.00001 2.05666 A40 2.03526 -0.00001 0.00001 -0.00003 -0.00002 2.03524 A41 2.08700 0.00002 -0.00005 0.00009 0.00004 2.08704 A42 2.15998 -0.00001 0.00004 -0.00006 -0.00002 2.15996 A43 2.22648 -0.00002 -0.00001 -0.00007 -0.00009 2.22639 A44 2.04271 0.00001 0.00009 0.00002 0.00011 2.04282 A45 2.01395 0.00001 -0.00007 0.00006 -0.00001 2.01394 A46 1.96818 0.00001 -0.00004 0.00006 0.00002 1.96820 A47 2.19331 -0.00001 0.00009 -0.00006 0.00003 2.19333 A48 2.12037 0.00000 -0.00004 0.00000 -0.00003 2.12033 A49 1.95296 -0.00001 0.00003 -0.00003 0.00000 1.95296 A50 2.10059 0.00000 -0.00007 0.00003 -0.00004 2.10055 A51 2.22961 0.00001 0.00003 0.00001 0.00004 2.22965 A52 1.99354 0.00001 -0.00008 0.00006 -0.00002 1.99352 A53 2.10111 -0.00000 0.00000 -0.00001 -0.00001 2.10109 A54 2.18849 -0.00001 0.00008 -0.00005 0.00003 2.18852 A55 2.12080 -0.00000 0.00001 -0.00001 -0.00000 2.12079 A56 2.07886 0.00001 -0.00002 0.00003 0.00001 2.07887 A57 2.08353 -0.00000 0.00001 -0.00002 -0.00001 2.08352 A58 2.10334 0.00000 -0.00001 0.00002 0.00001 2.10334 A59 2.10794 -0.00000 0.00001 -0.00000 0.00001 2.10795 A60 2.07190 -0.00000 -0.00000 -0.00001 -0.00001 2.07188 A61 2.08855 0.00000 -0.00000 -0.00000 -0.00000 2.08854 A62 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A63 2.09470 -0.00000 0.00000 0.00000 0.00001 2.09471 A64 2.09888 -0.00000 0.00001 -0.00000 0.00000 2.09889 A65 2.09151 0.00000 0.00000 0.00000 0.00001 2.09152 A66 2.09279 0.00000 -0.00001 -0.00000 -0.00001 2.09278 A67 2.08772 0.00000 -0.00001 0.00001 -0.00000 2.08772 A68 2.09404 -0.00000 0.00001 -0.00001 0.00000 2.09404 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10436 -0.00000 0.00001 -0.00001 -0.00000 2.10435 A71 2.07938 0.00000 0.00002 -0.00000 0.00002 2.07940 A72 2.09945 0.00000 -0.00003 0.00002 -0.00002 2.09943 A73 3.14181 0.00001 0.00014 -0.00005 0.00009 3.14190 A74 3.14154 -0.00002 0.00040 -0.00082 -0.00042 3.14112 D1 -0.00566 -0.00000 -0.00004 -0.00006 -0.00010 -0.00576 D2 3.08084 -0.00000 0.00021 -0.00009 0.00012 3.08096 D3 0.00177 0.00000 0.00004 0.00007 0.00011 0.00188 D4 3.13632 0.00000 0.00010 0.00006 0.00016 3.13648 D5 -2.84626 -0.00002 0.00029 -0.00081 -0.00052 -2.84678 D6 -0.76573 -0.00002 -0.00003 -0.00071 -0.00074 -0.76647 D7 1.31660 -0.00000 0.00070 -0.00077 -0.00007 1.31653 D8 0.00312 0.00001 0.00002 0.00018 0.00020 0.00332 D9 3.13685 -0.00000 -0.00003 -0.00001 -0.00004 3.13682 D10 -0.01129 -0.00000 -0.00003 -0.00006 -0.00010 -0.01139 D11 3.13330 -0.00000 0.00004 -0.00010 -0.00006 3.13324 D12 -0.01286 0.00001 -0.00002 0.00016 0.00014 -0.01272 D13 -3.04113 0.00001 0.00038 0.00012 0.00050 -3.04063 D14 0.00602 -0.00001 0.00000 -0.00021 -0.00021 0.00581 D15 -3.12785 -0.00000 0.00005 -0.00003 0.00002 -3.12783 D16 0.01599 -0.00000 0.00004 -0.00006 -0.00002 0.01597 D17 -3.12844 -0.00000 -0.00003 -0.00003 -0.00006 -3.12849 D18 3.03195 -0.00000 -0.00040 -0.00002 -0.00042 3.03153 D19 -0.11248 -0.00000 -0.00047 0.00001 -0.00046 -0.11294 D20 1.75911 -0.00000 -0.00032 0.00012 -0.00020 1.75891 D21 -0.34858 0.00000 -0.00034 0.00015 -0.00019 -0.34877 D22 -2.44101 -0.00000 -0.00025 0.00004 -0.00021 -2.44123 D23 -1.24488 -0.00000 0.00017 0.00006 0.00023 -1.24465 D24 2.93062 0.00001 0.00015 0.00009 0.00025 2.93087 D25 0.83818 -0.00000 0.00023 -0.00001 0.00022 0.83840 D26 0.00811 0.00000 0.00003 0.00004 0.00007 0.00818 D27 -3.08100 0.00000 -0.00021 0.00007 -0.00014 -3.08114 D28 -0.00684 0.00000 -0.00000 0.00001 0.00001 -0.00683 D29 -3.13857 -0.00000 -0.00011 0.00001 -0.00010 -3.13867 D30 1.21189 -0.00000 -0.00040 -0.00002 -0.00042 1.21148 D31 -0.89040 -0.00001 -0.00023 -0.00022 -0.00045 -0.89085 D32 -2.94683 0.00000 -0.00077 0.00015 -0.00062 -2.94745 D33 -2.99328 0.00000 -0.00044 0.00006 -0.00038 -2.99367 D34 1.18761 -0.00000 -0.00028 -0.00014 -0.00042 1.18719 D35 -0.86882 0.00001 -0.00082 0.00023 -0.00059 -0.86941 D36 -0.88875 -0.00000 -0.00044 0.00005 -0.00039 -0.88914 D37 -2.99104 -0.00001 -0.00028 -0.00015 -0.00043 -2.99147 D38 1.23571 0.00000 -0.00082 0.00022 -0.00060 1.23512 D39 -0.06878 0.00000 0.00009 -0.00029 -0.00020 -0.06898 D40 -3.12383 0.00000 0.00006 -0.00009 -0.00003 -3.12386 D41 1.95895 0.00001 -0.00013 -0.00009 -0.00022 1.95874 D42 -1.09609 0.00002 -0.00016 0.00011 -0.00005 -1.09614 D43 -2.20988 -0.00002 -0.00013 -0.00043 -0.00055 -2.21043 D44 1.01827 -0.00001 -0.00017 -0.00022 -0.00039 1.01788 D45 0.10327 -0.00000 0.00059 -0.00004 0.00055 0.10383 D46 -3.02790 -0.00000 0.00027 0.00002 0.00029 -3.02761 D47 -1.94726 -0.00001 0.00093 -0.00018 0.00075 -1.94651 D48 1.20475 -0.00001 0.00060 -0.00012 0.00049 1.20524 D49 2.24149 0.00001 0.00093 0.00008 0.00100 2.24249 D50 -0.88969 0.00001 0.00060 0.00014 0.00074 -0.88895 D51 -3.08685 0.00000 -0.00014 0.00024 0.00009 -3.08675 D52 -0.00636 0.00000 0.00022 0.00002 0.00024 -0.00611 D53 -0.02874 -0.00000 -0.00010 0.00003 -0.00007 -0.02882 D54 3.05175 -0.00000 0.00027 -0.00019 0.00008 3.05182 D55 0.04135 -0.00000 0.00013 -0.00026 -0.00013 0.04123 D56 3.13601 -0.00001 0.00024 -0.00043 -0.00020 3.13581 D57 -3.01512 -0.00000 0.00009 -0.00005 0.00003 -3.01509 D58 0.07953 -0.00000 0.00020 -0.00023 -0.00003 0.07949 D59 3.13586 0.00000 -0.00012 0.00019 0.00007 3.13593 D60 -0.05289 0.00000 0.00001 0.00015 0.00016 -0.05273 D61 0.05311 0.00001 -0.00047 0.00039 -0.00007 0.05304 D62 -3.13564 0.00000 -0.00033 0.00035 0.00002 -3.13562 D63 -3.10106 -0.00000 0.00012 -0.00018 -0.00006 -3.10112 D64 0.08487 -0.00000 -0.00006 -0.00017 -0.00022 0.08464 D65 0.08841 -0.00000 -0.00001 -0.00015 -0.00016 0.08826 D66 -3.00885 -0.00000 -0.00019 -0.00013 -0.00032 -3.00917 D67 -0.03866 -0.00000 0.00009 -0.00004 0.00005 -0.03861 D68 3.05634 0.00000 0.00028 -0.00006 0.00022 3.05656 D69 3.04840 0.00000 -0.00008 0.00006 -0.00003 3.04837 D70 -0.04494 0.00000 -0.00020 0.00024 0.00005 -0.04489 D71 0.08638 0.00000 -0.00095 0.00029 -0.00066 0.08572 D72 -3.11478 0.00000 -0.00068 0.00026 -0.00042 -3.11521 D73 -3.06548 0.00000 -0.00063 0.00023 -0.00040 -3.06588 D74 0.01654 0.00000 -0.00036 0.00020 -0.00016 0.01638 D75 0.00246 -0.00000 -0.00003 -0.00006 -0.00009 0.00237 D76 3.13361 -0.00000 0.00009 -0.00006 0.00003 3.13363 D77 -3.13146 -0.00000 -0.00010 -0.00005 -0.00015 -3.13160 D78 -0.00031 -0.00000 0.00002 -0.00005 -0.00003 -0.00034 D79 -3.07586 -0.00001 -0.00114 -0.00040 -0.00155 -3.07741 D80 0.06644 -0.00001 -0.00115 -0.00037 -0.00151 0.06493 D81 0.07677 -0.00001 -0.00126 -0.00040 -0.00167 0.07510 D82 -3.06411 -0.00001 -0.00127 -0.00037 -0.00164 -3.06575 D83 -3.13850 -0.00000 -0.00002 0.00001 -0.00001 -3.13851 D84 0.00857 -0.00000 -0.00012 -0.00001 -0.00013 0.00844 D85 0.00238 -0.00000 -0.00002 -0.00003 -0.00004 0.00234 D86 -3.13374 -0.00000 -0.00011 -0.00005 -0.00016 -3.13390 D87 3.13869 0.00000 0.00002 -0.00001 0.00001 3.13870 D88 -0.00138 -0.00000 0.00001 -0.00002 -0.00001 -0.00139 D89 -0.00221 0.00000 0.00001 0.00003 0.00004 -0.00217 D90 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D91 -0.00078 0.00000 0.00001 0.00001 0.00002 -0.00077 D92 -3.14079 0.00000 -0.00002 0.00000 -0.00002 -3.14080 D93 3.13545 0.00000 0.00011 0.00002 0.00013 3.13558 D94 -0.00456 0.00000 0.00008 0.00002 0.00010 -0.00446 D95 -0.00101 0.00000 -0.00000 0.00002 0.00002 -0.00099 D96 3.14102 0.00000 -0.00001 0.00002 0.00001 3.14103 D97 3.13900 0.00000 0.00003 0.00002 0.00005 3.13905 D98 -0.00216 0.00000 0.00002 0.00002 0.00004 -0.00212 D99 0.00118 -0.00000 -0.00000 -0.00002 -0.00002 0.00116 D100 -3.14126 -0.00000 0.00002 -0.00001 0.00000 -3.14125 D101 -3.14085 -0.00000 0.00001 -0.00002 -0.00001 -3.14086 D102 -0.00010 -0.00000 0.00003 -0.00002 0.00001 -0.00008 D103 0.00045 0.00000 -0.00000 -0.00000 -0.00001 0.00044 D104 3.14050 0.00000 -0.00000 0.00001 0.00001 3.14051 D105 -3.14031 -0.00000 -0.00002 -0.00001 -0.00003 -3.14034 D106 -0.00025 -0.00000 -0.00002 0.00001 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005832 0.000006 NO RMS Displacement 0.001431 0.000004 NO Predicted change in Energy=-1.127036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228500 5.343664 7.760871 2 9 0 -0.194343 7.367944 1.412909 3 9 0 2.995306 10.100730 4.849531 4 8 0 2.754801 5.899098 5.089588 5 1 0 1.811549 5.709100 5.016225 6 7 0 4.877218 6.222016 1.533357 7 7 0 4.822965 8.230140 2.564318 8 7 0 4.703812 7.228613 3.463769 9 7 0 1.900981 7.716809 8.766686 10 7 0 -0.129891 9.169630 15.926350 11 6 0 4.927854 7.574173 1.427063 12 6 0 4.726541 6.043500 2.830244 13 6 0 4.438328 7.512523 4.849325 14 6 0 2.942593 7.292068 5.172674 15 6 0 2.058839 8.057862 4.146587 16 6 0 1.277213 7.347994 3.236227 17 6 0 0.555098 8.059427 2.295685 18 6 0 0.538669 9.451124 2.272834 19 6 0 1.346002 10.156723 3.148474 20 6 0 2.098052 9.443663 4.037940 21 6 0 2.588362 7.820717 6.500175 22 6 0 2.230298 7.104843 7.620630 23 6 0 1.790174 5.502663 9.372384 24 6 0 1.658529 6.848038 9.748587 25 6 0 1.277824 7.323981 11.083614 26 6 0 1.092263 6.439253 12.148851 27 6 0 0.730095 6.909873 13.397165 28 6 0 0.549520 8.281528 13.593505 29 6 0 0.734877 9.175280 12.534336 30 6 0 1.096535 8.694657 11.290948 31 6 0 0.174716 8.771601 14.881367 32 1 0 5.052243 8.088416 0.488611 33 1 0 4.634046 5.106613 3.351136 34 1 0 1.258259 6.269390 3.203446 35 1 0 -0.148064 9.938131 1.586787 36 1 0 2.598361 8.894700 6.620075 37 1 0 1.638021 4.628781 9.984009 38 1 0 1.233228 5.376631 12.015753 39 1 0 0.588219 6.223323 14.218446 40 1 0 0.594425 10.234544 12.691181 41 1 0 1.241536 9.374995 10.465233 42 1 0 4.717622 8.542969 5.032631 43 1 0 5.023824 6.848277 5.481475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089746 0.000000 3 F 5.629704 5.427001 0.000000 4 O 2.778714 4.936895 4.215351 0.000000 5 H 2.800085 4.445138 4.551426 0.964989 0.000000 6 N 6.824158 5.200806 5.439028 4.153999 4.668166 7 N 6.485920 5.219435 3.472987 4.010991 4.629915 8 N 5.305213 5.312001 3.617787 2.865230 3.617211 9 N 2.598220 7.654418 4.714311 4.189765 4.254979 10 N 9.320679 14.624985 11.546849 11.681320 11.609275 11 C 7.237321 5.126366 4.672421 4.576257 5.106068 12 C 5.571450 5.289432 4.851371 3.002207 3.658895 13 C 4.250222 5.769879 2.963297 2.344170 3.190636 14 C 3.317374 4.897138 2.827681 1.408026 1.951800 15 C 4.523130 3.609129 2.354657 2.456395 2.516764 16 C 5.039315 2.343152 3.623831 2.778042 2.477878 17 C 6.328025 1.348742 4.079663 4.160722 3.808417 18 C 7.060121 2.369897 3.618897 5.046012 4.811357 19 C 6.724474 3.627965 2.370007 4.886718 4.846294 20 C 5.539605 4.056411 1.376765 3.755160 3.871186 21 C 2.802614 5.816246 2.844062 2.389577 2.695268 22 C 1.766754 6.669625 4.152056 2.852209 2.984354 23 C 1.677612 8.412539 6.561308 4.407948 4.361100 24 C 2.557151 8.554938 6.030567 4.879403 4.869892 25 C 3.983223 9.782216 7.037320 6.335622 6.301263 26 C 4.663230 10.852570 8.384991 7.272482 7.205890 27 C 6.038711 12.028583 9.400787 8.610281 8.535312 28 C 6.743118 12.237438 9.260047 9.102519 9.043221 29 C 6.300647 11.305576 8.063636 8.380795 8.348390 30 C 4.997193 10.049985 6.861066 7.001561 6.985481 31 C 8.165185 13.546432 10.505240 10.525543 10.458449 32 H 8.270003 5.375878 5.224750 5.589307 6.054959 33 H 5.028779 5.673066 5.465515 2.679890 3.331967 34 H 4.750628 2.553996 4.517310 2.436039 1.976417 35 H 8.054595 2.576477 4.533509 6.083587 5.786694 36 H 3.748075 6.102848 2.178738 3.367565 3.652321 37 H 2.408748 9.182828 7.625439 5.178442 5.086854 38 H 4.369860 10.882260 8.762236 7.110550 7.031244 39 H 6.720460 12.880385 10.421369 9.388037 9.297410 40 H 7.134344 11.663574 8.202049 9.013741 8.992551 41 H 4.953716 9.382674 5.927775 6.577947 6.592070 42 H 4.886162 6.213733 2.329489 3.293322 4.059106 43 H 3.908113 6.637210 3.884931 2.490579 3.439897 6 7 8 9 10 6 N 0.000000 7 N 2.257961 0.000000 8 N 2.183986 1.351394 0.000000 9 N 7.963255 6.875381 6.017900 0.000000 10 N 15.521527 14.281362 13.507337 7.582606 0.000000 11 C 1.357274 1.317059 2.077926 7.940552 15.438769 12 C 1.317759 2.204860 1.344009 6.784179 14.313126 13 C 3.585202 2.425732 1.439046 4.671785 12.096078 14 C 4.258217 3.349522 2.454847 3.765936 11.340499 15 C 4.259408 3.189615 2.854781 4.635358 12.032845 16 C 4.138554 3.715104 3.436220 5.577731 12.897190 17 C 4.757935 4.279719 4.389361 6.618356 13.692946 18 C 5.458660 4.464410 4.868911 6.858123 13.672772 19 C 5.528111 4.017740 4.466333 6.150243 12.900648 20 C 4.937176 3.327063 3.467867 5.038045 12.098476 21 C 5.697717 4.544452 3.747729 2.370730 9.902588 22 C 6.696301 5.792625 4.838706 1.340297 8.877997 23 C 8.455628 7.936417 6.810280 2.298171 7.751630 24 C 8.845443 7.971046 6.994106 1.333295 6.837616 25 C 10.265348 9.271869 8.355150 2.431213 5.370304 26 C 11.272169 10.439765 9.439122 3.704756 4.818518 27 C 12.586569 11.655267 10.703475 4.843909 3.498979 28 C 12.977586 11.828269 10.999015 5.044159 2.586984 29 C 12.120325 10.816978 10.090448 4.205012 3.500516 30 C 10.752586 9.500322 8.742223 2.824043 4.818368 31 C 14.379961 13.176080 12.379623 6.440645 1.158966 32 H 2.146061 2.093135 3.116445 8.865386 16.320150 33 H 2.146526 3.226638 2.126131 6.603859 14.047748 34 H 3.986013 4.118270 3.586043 5.784267 13.122905 35 H 6.250266 5.346394 5.865598 7.789981 14.360152 36 H 6.181515 4.673292 4.143795 2.545919 9.701840 37 H 9.189359 8.841124 7.659747 3.329706 7.684806 38 H 11.129868 10.505158 9.413353 4.059405 5.615843 39 H 13.390556 12.561014 11.559056 5.803062 3.480423 40 H 12.607130 11.155784 10.538871 4.842287 3.482096 41 H 10.145830 8.749959 8.100297 2.463638 5.634428 42 H 4.202049 2.490287 2.046718 4.749650 11.940025 43 H 4.000166 3.234145 2.078028 4.615096 11.876231 11 12 13 14 15 11 C 0.000000 12 C 2.086242 0.000000 13 C 3.457646 2.513520 0.000000 14 C 4.248582 3.198182 1.546085 0.000000 15 C 3.982589 3.592637 2.540316 1.555736 0.000000 16 C 4.080614 3.710039 3.552718 2.554691 1.394133 17 C 4.484525 4.663759 4.679707 3.816548 2.384759 18 C 4.848011 5.427787 5.060022 4.341595 2.786225 19 C 4.739460 5.333659 4.409895 3.853925 2.430964 20 C 4.280123 4.464145 3.140787 2.574924 1.390607 21 C 5.592000 4.604204 2.498532 1.472143 2.424047 22 C 6.771805 5.505040 3.566753 2.556346 3.606468 23 C 8.790012 7.191269 5.613405 4.708248 5.823244 24 C 8.970146 7.610745 5.672001 4.773359 5.745113 25 C 10.326388 9.036116 6.992188 6.140984 7.019324 26 C 11.443625 10.010046 8.101305 7.267604 8.221338 27 C 12.702197 11.330578 9.337010 8.525460 9.415765 28 C 12.949613 11.760275 9.600775 8.810007 9.569343 29 C 11.979821 10.950380 8.691358 7.912936 8.564802 30 C 10.640992 9.580662 7.352518 6.542817 7.236949 31 C 14.319373 13.167809 10.972945 10.203376 10.922218 32 H 1.077317 3.125862 4.441213 5.198581 4.726753 33 H 3.142806 1.075937 2.841000 3.309869 3.996787 34 H 4.280645 3.495609 3.790401 2.785805 2.174643 35 H 5.601674 6.362084 6.128843 5.423320 3.867610 36 H 5.842747 5.198202 2.903695 2.186754 2.666369 37 H 9.629105 7.919390 6.520941 5.651898 6.783154 38 H 11.428028 9.849950 8.135871 7.308800 8.354305 39 H 13.574855 12.118134 10.211063 9.408043 10.342659 40 H 12.358662 11.483784 9.147660 8.408329 8.938262 41 H 9.925745 9.029793 6.725080 5.936611 6.506006 42 H 3.739370 3.331356 1.083248 2.176027 2.844210 43 H 4.119999 2.786587 1.087953 2.150310 3.469317 16 17 18 19 20 16 C 0.000000 17 C 1.382825 0.000000 18 C 2.428318 1.391981 0.000000 19 C 2.810941 2.398213 1.384341 0.000000 20 C 2.389215 2.707815 2.355277 1.365717 0.000000 21 C 3.549075 4.676417 4.972914 4.270162 2.989475 22 C 4.493382 5.663264 6.079931 5.485994 4.280565 23 C 6.428125 7.625097 8.219502 7.784254 6.639470 24 C 6.542644 7.630908 7.994812 7.389625 6.288238 25 C 7.847424 8.848215 9.094006 8.425884 7.403199 26 C 8.960742 9.999919 10.339901 9.741189 8.707754 27 C 10.185085 11.162211 11.412508 10.768335 9.792165 28 C 10.424694 11.300004 11.380935 10.641871 9.749735 29 C 9.491466 10.300845 10.267084 9.456802 8.609240 30 C 8.168518 9.033904 9.066964 8.276458 7.360039 31 C 11.783525 12.611553 12.632075 11.872289 11.033168 32 H 4.727417 4.846717 5.041108 5.008891 4.812658 33 H 4.037985 5.144988 6.067093 6.029587 5.070796 34 H 1.079268 2.126663 3.392237 3.888711 3.387866 35 H 3.385391 2.127558 1.086020 2.172298 3.361203 36 H 3.948184 4.855198 4.842566 3.900400 2.686836 37 H 7.284014 8.488367 9.161102 8.795906 7.664885 38 H 8.998238 10.106284 10.583401 10.074256 8.996342 39 H 11.061136 12.063357 12.374118 11.772431 10.783918 40 H 9.909315 10.620687 10.447909 9.572574 8.818444 41 H 7.507898 8.303218 8.222847 7.359142 6.484476 42 H 4.060967 5.005127 5.089683 4.185938 2.943265 43 H 4.396357 5.620111 6.098098 5.469468 4.168929 21 22 23 24 25 21 C 0.000000 22 C 1.376991 0.000000 23 C 3.776250 2.414401 0.000000 24 C 3.516088 2.218349 1.403172 0.000000 25 C 4.792930 3.598262 2.551080 1.467568 0.000000 26 C 6.004524 4.716241 3.012151 2.499806 1.397107 27 C 7.200782 5.971347 4.393503 3.765360 2.413298 28 C 7.394901 6.315445 5.203766 4.250670 2.783321 29 C 6.456109 5.537825 4.959809 3.745609 2.413854 30 C 5.093214 4.157423 3.788251 2.470773 1.398072 31 C 8.773497 7.727989 6.606403 5.678664 4.211339 32 H 6.502405 7.732818 9.810639 9.939969 11.273185 33 H 4.633317 5.291456 6.670824 7.267300 8.716202 34 H 3.878686 4.599386 6.239118 6.582850 7.950447 35 H 6.009397 7.077526 9.167642 8.912207 9.952721 36 H 1.080702 2.083307 4.442329 3.854828 4.912653 37 H 4.819617 3.473793 1.077454 2.231803 2.933084 38 H 6.183167 4.826798 2.704344 2.736048 2.159408 39 H 8.131663 6.855996 5.044637 4.638477 3.393254 40 H 6.937644 6.179126 5.902112 4.610814 3.394507 41 H 4.466700 3.771341 4.060822 2.659507 2.142515 42 H 2.684973 3.866875 6.053666 5.871208 7.066296 43 H 2.813337 3.527832 5.235107 5.434470 6.755944 26 27 28 29 30 26 C 0.000000 27 C 1.382366 0.000000 28 C 2.403242 1.397352 0.000000 29 C 2.786067 2.424162 1.398210 0.000000 30 C 2.413061 2.784938 2.402430 1.381234 0.000000 31 C 3.707881 2.444858 1.428019 2.446486 3.707665 32 H 12.424266 13.663846 13.858213 12.842134 11.519793 33 H 9.577054 10.927730 11.474737 10.774448 9.403652 34 H 8.948558 10.227467 10.606806 9.786911 8.444866 35 H 11.195435 12.224014 12.140520 11.009557 9.862352 36 H 6.234174 7.304718 7.294002 6.207236 4.910454 37 H 2.874405 4.204444 5.249368 5.290604 4.304956 38 H 1.080162 2.124211 3.375675 3.866137 3.399018 39 H 2.141006 1.079807 2.151338 3.401733 3.864727 40 H 3.866032 3.401508 2.151855 1.079985 2.141032 41 H 3.387541 3.864534 3.385358 2.139574 1.079672 42 H 8.258901 9.409187 9.525229 8.516904 7.231999 43 H 7.751025 9.005446 9.374361 8.576296 7.251393 31 32 33 34 35 31 C 0.000000 32 H 15.212115 0.000000 33 H 12.894340 4.154526 0.000000 34 H 11.992038 5.007344 3.573486 0.000000 35 H 13.349563 5.627666 7.023181 4.248645 0.000000 36 H 8.610352 6.653306 5.401812 4.512369 5.828000 37 H 6.579387 10.667173 7.293799 6.986548 10.094188 38 H 4.567057 12.442414 9.312039 8.857449 11.466411 39 H 2.665365 14.557281 11.649643 11.035456 13.187142 40 H 2.667073 13.167411 11.395203 10.304379 11.133135 41 H 4.583059 10.756847 8.963180 7.898013 9.004161 42 H 10.848404 4.578942 3.826612 4.525735 6.123334 43 H 10.750395 5.144652 2.779149 4.438920 7.173857 36 37 38 39 40 36 H 0.000000 37 H 5.516917 0.000000 38 H 6.584356 2.202527 0.000000 39 H 8.301335 4.644901 2.446380 0.000000 40 H 6.532172 6.312088 4.946068 4.292141 0.000000 41 H 4.105716 4.786996 4.288484 4.944337 2.472331 42 H 2.671134 7.022888 8.422036 10.334985 8.860900 43 H 3.371517 6.054969 7.696178 9.818341 9.114068 41 42 43 41 H 0.000000 42 H 6.502969 0.000000 43 H 6.747433 1.779664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355796 0.0584318 0.0556268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1024717046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0672803387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000615 -0.000324 0.000027 Rot= 1.000000 0.000004 -0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2856. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2516 343. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2856. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2958 850. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591451 A.U. after 8 cycles NFock= 8 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 0.000015489 -0.000002033 -0.000023284 2 9 -0.000007141 0.000009087 0.000005064 3 9 -0.000009068 0.000010361 0.000009181 4 8 0.000017211 0.000051561 -0.000036309 5 1 -0.000021362 -0.000004721 0.000013235 6 7 -0.000014373 0.000008430 0.000015478 7 7 -0.000018651 0.000008311 0.000000154 8 7 0.000001843 0.000015775 0.000022859 9 7 -0.000010684 -0.000001875 0.000012087 10 7 0.000010995 -0.000003731 -0.000004538 11 6 0.000017392 -0.000019954 -0.000002482 12 6 -0.000001432 -0.000012557 -0.000027882 13 6 0.000031235 0.000001649 -0.000011494 14 6 0.000004143 -0.000071646 0.000018542 15 6 -0.000023419 0.000041579 -0.000030676 16 6 -0.000010403 -0.000027612 0.000005113 17 6 0.000020375 -0.000006827 0.000020566 18 6 -0.000010245 0.000013398 -0.000009216 19 6 -0.000006751 -0.000002613 -0.000017261 20 6 0.000014795 -0.000018643 0.000018440 21 6 0.000000455 0.000028070 0.000000072 22 6 -0.000007594 -0.000000467 -0.000003718 23 6 -0.000011905 -0.000007572 0.000041461 24 6 0.000010552 0.000002599 -0.000029690 25 6 0.000004004 -0.000009958 0.000000739 26 6 -0.000010197 0.000006336 0.000019167 27 6 0.000008863 -0.000013128 -0.000018116 28 6 0.000004468 0.000009029 0.000007022 29 6 0.000006717 -0.000013584 -0.000008082 30 6 0.000002116 0.000018471 0.000012327 31 6 -0.000008306 0.000001678 0.000003750 32 1 -0.000002300 0.000001622 0.000001109 33 1 -0.000001755 -0.000001316 -0.000005808 34 1 0.000001392 0.000001265 -0.000001982 35 1 0.000006011 0.000007858 0.000002352 36 1 0.000005261 -0.000003017 -0.000002424 37 1 0.000002835 0.000002413 -0.000002622 38 1 -0.000002376 -0.000000242 0.000000241 39 1 0.000001263 -0.000001676 0.000002890 40 1 0.000003136 0.000002819 0.000002559 41 1 0.000002582 -0.000002861 0.000000826 42 1 -0.000012256 -0.000008740 0.000000408 43 1 -0.000002915 -0.000007537 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071646 RMS 0.000015182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044138 RMS 0.000007727 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 DE= -1.06D-07 DEPred=-1.13D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 4.43D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00213 0.00508 0.00869 0.01169 0.01214 Eigenvalues --- 0.01247 0.01492 0.01621 0.01735 0.01831 Eigenvalues --- 0.01845 0.01889 0.02046 0.02102 0.02118 Eigenvalues --- 0.02126 0.02150 0.02182 0.02190 0.02201 Eigenvalues --- 0.02224 0.02225 0.02252 0.02258 0.02258 Eigenvalues --- 0.02264 0.02322 0.02356 0.02405 0.02459 Eigenvalues --- 0.02519 0.02541 0.02570 0.03039 0.03788 Eigenvalues --- 0.05383 0.05514 0.05637 0.06633 0.07628 Eigenvalues --- 0.07893 0.08377 0.09258 0.12048 0.12743 Eigenvalues --- 0.15806 0.15898 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16043 0.16070 0.16133 Eigenvalues --- 0.16206 0.16754 0.20576 0.21906 0.22041 Eigenvalues --- 0.22992 0.23133 0.23468 0.23669 0.23748 Eigenvalues --- 0.23815 0.24081 0.24960 0.24977 0.25034 Eigenvalues --- 0.25062 0.25155 0.25784 0.25872 0.26527 Eigenvalues --- 0.27532 0.28382 0.31777 0.33501 0.34867 Eigenvalues --- 0.34996 0.35212 0.35457 0.35757 0.35808 Eigenvalues --- 0.35878 0.35912 0.35948 0.36019 0.36166 Eigenvalues --- 0.36322 0.36396 0.36760 0.37591 0.39349 Eigenvalues --- 0.40882 0.41305 0.42196 0.42272 0.42951 Eigenvalues --- 0.43936 0.44672 0.45495 0.46138 0.46400 Eigenvalues --- 0.47158 0.47279 0.47380 0.47731 0.49133 Eigenvalues --- 0.49676 0.50728 0.52298 0.52485 0.53419 Eigenvalues --- 0.54127 0.54386 0.55065 0.56247 0.57171 Eigenvalues --- 0.60888 0.69235 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.69322001D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48107 0.11710 -0.48800 -0.31115 0.13514 RFO-DIIS coefs: 0.03297 0.03287 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103462 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 -0.00009 0.00002 -0.00006 3.33862 R2 3.17023 0.00003 -0.00007 0.00011 0.00004 3.17027 R3 2.54875 -0.00000 0.00007 -0.00004 0.00004 2.54879 R4 2.60171 0.00000 0.00003 -0.00007 -0.00004 2.60167 R5 1.82357 0.00002 0.00004 -0.00000 0.00003 1.82360 R6 2.66078 -0.00004 -0.00005 -0.00004 -0.00009 2.66069 R7 2.56488 -0.00001 -0.00001 -0.00001 -0.00002 2.56486 R8 2.49020 -0.00002 0.00004 -0.00003 0.00001 2.49021 R9 2.55376 0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48888 0.00001 0.00001 0.00000 0.00001 2.48889 R11 2.53981 0.00002 -0.00002 0.00003 0.00001 2.53982 R12 2.71940 -0.00001 -0.00000 -0.00001 -0.00001 2.71939 R13 2.53279 0.00001 0.00008 -0.00003 0.00004 2.53284 R14 2.51956 -0.00001 -0.00007 0.00006 -0.00001 2.51956 R15 2.19013 -0.00001 -0.00001 0.00000 -0.00001 2.19012 R16 2.03583 -0.00000 0.00001 -0.00001 0.00000 2.03584 R17 2.03323 -0.00000 0.00002 -0.00002 0.00000 2.03323 R18 2.92168 0.00001 0.00015 0.00000 0.00015 2.92182 R19 2.04704 -0.00001 0.00005 -0.00004 0.00000 2.04705 R20 2.05593 0.00000 0.00002 -0.00001 0.00001 2.05594 R21 2.93992 0.00002 -0.00008 0.00013 0.00005 2.93997 R22 2.78195 0.00001 -0.00003 -0.00001 -0.00004 2.78190 R23 2.63453 0.00000 0.00005 -0.00005 0.00000 2.63453 R24 2.62787 -0.00001 -0.00008 0.00001 -0.00006 2.62780 R25 2.61316 -0.00001 0.00003 -0.00002 0.00000 2.61316 R26 2.03952 0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63046 0.00001 -0.00012 0.00009 -0.00003 2.63043 R28 2.61603 -0.00001 0.00009 -0.00008 0.00001 2.61603 R29 2.05228 -0.00000 0.00003 -0.00003 0.00000 2.05228 R30 2.58083 0.00001 0.00010 -0.00005 0.00005 2.58088 R31 2.60214 0.00001 -0.00003 0.00003 0.00000 2.60214 R32 2.04223 -0.00000 0.00002 -0.00002 0.00000 2.04223 R33 2.65161 -0.00000 0.00011 -0.00007 0.00003 2.65164 R34 2.03609 -0.00000 0.00002 -0.00002 -0.00000 2.03609 R35 2.77330 0.00001 -0.00004 0.00005 0.00002 2.77332 R36 2.64015 0.00001 -0.00001 0.00002 0.00001 2.64016 R37 2.64197 0.00001 -0.00001 0.00002 0.00001 2.64198 R38 2.61229 -0.00002 0.00000 -0.00002 -0.00002 2.61227 R39 2.04121 -0.00000 0.00002 -0.00002 -0.00000 2.04121 R40 2.64061 0.00001 -0.00002 0.00002 -0.00000 2.64061 R41 2.04054 0.00000 0.00001 -0.00001 0.00001 2.04055 R42 2.64223 -0.00000 -0.00001 0.00000 -0.00001 2.64222 R43 2.69856 -0.00000 0.00004 -0.00003 0.00001 2.69858 R44 2.61015 -0.00001 0.00002 -0.00002 -0.00000 2.61015 R45 2.04088 0.00000 0.00001 -0.00000 0.00001 2.04088 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55283 0.00000 0.00001 0.00002 0.00003 1.55286 A2 1.90672 0.00000 -0.00003 0.00002 -0.00001 1.90671 A3 1.78882 0.00001 0.00002 -0.00001 0.00001 1.78883 A4 1.78505 -0.00000 0.00001 0.00001 0.00002 1.78508 A5 1.91587 -0.00001 0.00001 -0.00004 -0.00003 1.91584 A6 2.10701 -0.00000 0.00002 0.00000 0.00002 2.10703 A7 2.25355 0.00001 -0.00007 0.00003 -0.00004 2.25351 A8 1.95723 0.00000 -0.00003 0.00003 0.00000 1.95723 A9 2.01040 0.00000 -0.00002 0.00000 -0.00002 2.01038 A10 2.15085 0.00000 -0.00001 0.00001 0.00001 2.15085 A11 2.12191 -0.00000 0.00002 -0.00001 0.00001 2.12192 A12 1.92451 -0.00000 -0.00002 0.00003 0.00001 1.92452 A13 2.21962 -0.00000 -0.00001 -0.00001 -0.00002 2.21960 A14 2.13905 0.00000 0.00003 -0.00002 0.00002 2.13907 A15 1.93020 0.00000 0.00000 0.00004 0.00004 1.93024 A16 1.87867 0.00000 0.00003 -0.00000 0.00002 1.87870 A17 1.91740 0.00000 -0.00004 0.00005 0.00000 1.91741 A18 1.92803 -0.00001 -0.00005 -0.00003 -0.00007 1.92795 A19 1.88816 -0.00000 0.00001 -0.00005 -0.00004 1.88812 A20 1.92166 0.00000 0.00005 -0.00001 0.00004 1.92170 A21 1.83149 -0.00000 0.00006 -0.00003 0.00003 1.83152 A22 1.95227 -0.00001 0.00009 -0.00013 -0.00004 1.95223 A23 1.95668 0.00002 0.00014 -0.00002 0.00012 1.95680 A24 1.91924 0.00002 -0.00027 0.00011 -0.00016 1.91908 A25 1.94999 -0.00001 -0.00041 0.00016 -0.00026 1.94974 A26 1.85594 -0.00001 0.00037 -0.00008 0.00029 1.85623 A27 2.09270 -0.00003 0.00004 -0.00014 -0.00010 2.09260 A28 2.12475 0.00001 -0.00004 0.00005 0.00002 2.12476 A29 2.06260 0.00002 -0.00000 0.00008 0.00008 2.06268 A30 2.06571 -0.00002 -0.00004 -0.00000 -0.00005 2.06566 A31 2.13951 0.00001 0.00005 -0.00005 0.00000 2.13951 A32 2.07640 0.00001 0.00000 0.00005 0.00005 2.07644 A33 2.06187 0.00000 -0.00000 -0.00001 -0.00001 2.06186 A34 2.08895 -0.00001 -0.00004 0.00001 -0.00003 2.08892 A35 2.13141 0.00001 0.00006 -0.00001 0.00005 2.13145 A36 2.08556 -0.00001 0.00005 -0.00009 -0.00004 2.08552 A37 2.05576 0.00001 0.00001 0.00007 0.00008 2.05583 A38 2.14097 -0.00000 -0.00005 0.00001 -0.00003 2.14094 A39 2.05666 0.00000 -0.00012 0.00017 0.00005 2.05672 A40 2.03524 0.00002 -0.00006 0.00012 0.00006 2.03530 A41 2.08704 -0.00001 -0.00001 0.00003 0.00001 2.08705 A42 2.15996 -0.00001 0.00008 -0.00015 -0.00007 2.15989 A43 2.22639 0.00001 0.00001 -0.00004 -0.00002 2.22637 A44 2.04282 -0.00001 0.00006 -0.00001 0.00005 2.04286 A45 2.01394 -0.00000 -0.00007 0.00005 -0.00002 2.01392 A46 1.96820 -0.00000 0.00003 -0.00003 -0.00000 1.96820 A47 2.19333 0.00000 0.00009 -0.00006 0.00003 2.19336 A48 2.12033 -0.00000 -0.00010 0.00008 -0.00002 2.12031 A49 1.95296 -0.00001 0.00000 -0.00003 -0.00003 1.95293 A50 2.10055 0.00000 -0.00003 0.00001 -0.00002 2.10053 A51 2.22965 0.00001 0.00003 0.00003 0.00006 2.22971 A52 1.99352 0.00001 -0.00001 0.00002 0.00001 1.99353 A53 2.10109 -0.00000 -0.00002 -0.00000 -0.00002 2.10107 A54 2.18852 -0.00000 0.00003 -0.00001 0.00002 2.18854 A55 2.12079 0.00001 -0.00001 0.00003 0.00001 2.12080 A56 2.07887 -0.00000 0.00001 -0.00000 0.00000 2.07888 A57 2.08352 -0.00001 0.00000 -0.00002 -0.00002 2.08350 A58 2.10334 0.00000 -0.00000 0.00002 0.00002 2.10336 A59 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A60 2.07188 -0.00000 0.00000 -0.00002 -0.00002 2.07187 A61 2.08854 0.00000 0.00001 -0.00001 -0.00000 2.08854 A62 2.09993 0.00000 -0.00000 0.00001 0.00000 2.09994 A63 2.09471 -0.00000 -0.00001 0.00000 -0.00000 2.09470 A64 2.09889 -0.00000 -0.00000 0.00000 -0.00000 2.09889 A65 2.09152 0.00000 0.00001 -0.00000 0.00001 2.09153 A66 2.09278 0.00000 -0.00000 0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00001 0.00000 0.00001 2.08773 A68 2.09404 -0.00000 -0.00001 0.00000 -0.00001 2.09404 A69 2.10143 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10435 -0.00000 -0.00001 0.00001 -0.00000 2.10435 A71 2.07940 -0.00000 0.00002 -0.00001 0.00001 2.07940 A72 2.09943 0.00000 -0.00001 0.00000 -0.00000 2.09943 A73 3.14190 -0.00000 0.00030 -0.00027 0.00004 3.14194 A74 3.14112 0.00001 0.00043 -0.00011 0.00032 3.14145 D1 -0.00576 0.00000 -0.00034 0.00037 0.00004 -0.00572 D2 3.08096 -0.00000 -0.00006 0.00012 0.00007 3.08103 D3 0.00188 -0.00000 0.00037 -0.00039 -0.00002 0.00186 D4 3.13648 0.00000 0.00023 -0.00010 0.00013 3.13661 D5 -2.84678 -0.00001 -0.00044 -0.00036 -0.00081 -2.84758 D6 -0.76647 -0.00000 -0.00068 -0.00032 -0.00100 -0.76747 D7 1.31653 -0.00001 -0.00006 -0.00052 -0.00058 1.31595 D8 0.00332 -0.00001 0.00027 -0.00040 -0.00013 0.00319 D9 3.13682 0.00000 -0.00007 0.00007 0.00001 3.13682 D10 -0.01139 0.00000 -0.00018 0.00022 0.00004 -0.01135 D11 3.13324 0.00000 -0.00009 0.00015 0.00006 3.13330 D12 -0.01272 -0.00001 0.00011 -0.00024 -0.00013 -0.01286 D13 -3.04063 -0.00001 0.00042 -0.00021 0.00021 -3.04041 D14 0.00581 0.00001 -0.00023 0.00040 0.00017 0.00598 D15 -3.12783 0.00000 0.00009 -0.00006 0.00003 -3.12780 D16 0.01597 0.00000 0.00005 0.00001 0.00006 0.01603 D17 -3.12849 0.00000 -0.00003 0.00007 0.00004 -3.12845 D18 3.03153 0.00000 -0.00029 -0.00003 -0.00031 3.03121 D19 -0.11294 0.00000 -0.00037 0.00004 -0.00033 -0.11327 D20 1.75891 -0.00000 -0.00019 0.00001 -0.00018 1.75873 D21 -0.34877 0.00000 -0.00015 0.00002 -0.00013 -0.34889 D22 -2.44123 -0.00000 -0.00020 0.00001 -0.00019 -2.44142 D23 -1.24465 -0.00000 0.00019 0.00005 0.00024 -1.24441 D24 2.93087 0.00001 0.00022 0.00007 0.00029 2.93116 D25 0.83840 -0.00000 0.00017 0.00005 0.00022 0.83863 D26 0.00818 -0.00000 0.00020 -0.00025 -0.00005 0.00813 D27 -3.08114 0.00000 -0.00007 -0.00001 -0.00008 -3.08122 D28 -0.00683 0.00000 0.00008 -0.00004 0.00004 -0.00680 D29 -3.13867 0.00000 -0.00012 0.00010 -0.00002 -3.13869 D30 1.21148 -0.00001 0.00001 0.00009 0.00010 1.21158 D31 -0.89085 0.00001 0.00002 0.00020 0.00022 -0.89063 D32 -2.94745 0.00001 -0.00001 0.00014 0.00013 -2.94733 D33 -2.99367 -0.00001 0.00002 0.00009 0.00011 -2.99355 D34 1.18719 0.00000 0.00003 0.00021 0.00023 1.18742 D35 -0.86941 0.00001 -0.00000 0.00014 0.00014 -0.86928 D36 -0.88914 -0.00001 0.00006 0.00004 0.00010 -0.88904 D37 -2.99147 0.00000 0.00006 0.00015 0.00021 -2.99125 D38 1.23512 0.00001 0.00004 0.00008 0.00012 1.23523 D39 -0.06898 0.00000 0.00003 -0.00007 -0.00004 -0.06903 D40 -3.12386 0.00000 0.00007 -0.00004 0.00003 -3.12383 D41 1.95874 -0.00000 -0.00002 -0.00012 -0.00013 1.95860 D42 -1.09614 -0.00000 0.00003 -0.00009 -0.00006 -1.09620 D43 -2.21043 -0.00001 -0.00044 0.00009 -0.00036 -2.21079 D44 1.01788 -0.00001 -0.00040 0.00011 -0.00029 1.01760 D45 0.10383 0.00001 0.00045 0.00009 0.00053 0.10436 D46 -3.02761 0.00001 0.00021 0.00015 0.00035 -3.02726 D47 -1.94651 0.00000 0.00056 0.00003 0.00059 -1.94592 D48 1.20524 0.00000 0.00032 0.00009 0.00041 1.20565 D49 2.24249 -0.00000 0.00089 -0.00014 0.00075 2.24324 D50 -0.88895 -0.00000 0.00065 -0.00008 0.00057 -0.88838 D51 -3.08675 0.00000 -0.00000 0.00014 0.00014 -3.08661 D52 -0.00611 -0.00000 0.00015 0.00005 0.00020 -0.00591 D53 -0.02882 0.00000 -0.00005 0.00012 0.00007 -0.02875 D54 3.05182 0.00000 0.00010 0.00002 0.00013 3.05195 D55 0.04123 -0.00001 -0.00019 -0.00013 -0.00032 0.04091 D56 3.13581 -0.00001 -0.00014 -0.00014 -0.00028 3.13553 D57 -3.01509 -0.00001 -0.00015 -0.00009 -0.00024 -3.01533 D58 0.07949 -0.00001 -0.00009 -0.00010 -0.00020 0.07930 D59 3.13593 0.00000 -0.00011 0.00021 0.00010 3.13603 D60 -0.05273 0.00000 0.00019 -0.00008 0.00012 -0.05261 D61 0.05304 0.00000 -0.00025 0.00030 0.00005 0.05309 D62 -3.13562 0.00000 0.00005 0.00002 0.00007 -3.13556 D63 -3.10112 -0.00001 0.00010 -0.00028 -0.00018 -3.10130 D64 0.08464 -0.00000 -0.00017 -0.00008 -0.00024 0.08440 D65 0.08826 -0.00000 -0.00020 0.00000 -0.00020 0.08805 D66 -3.00917 -0.00000 -0.00047 0.00021 -0.00026 -3.00943 D67 -0.03861 0.00000 0.00006 0.00002 0.00008 -0.03853 D68 3.05656 0.00000 0.00034 -0.00019 0.00015 3.05671 D69 3.04837 0.00001 0.00014 0.00002 0.00017 3.04854 D70 -0.04489 0.00000 0.00009 0.00003 0.00012 -0.04477 D71 0.08572 0.00001 -0.00058 0.00041 -0.00016 0.08556 D72 -3.11521 0.00000 -0.00027 0.00014 -0.00014 -3.11534 D73 -3.06588 0.00001 -0.00034 0.00035 0.00001 -3.06587 D74 0.01638 0.00000 -0.00003 0.00008 0.00004 0.01642 D75 0.00237 0.00000 -0.00034 0.00034 -0.00001 0.00236 D76 3.13363 0.00000 -0.00013 0.00019 0.00006 3.13369 D77 -3.13160 -0.00000 -0.00020 0.00003 -0.00017 -3.13177 D78 -0.00034 -0.00000 0.00002 -0.00012 -0.00010 -0.00044 D79 -3.07741 -0.00001 -0.00122 -0.00029 -0.00151 -3.07892 D80 0.06493 -0.00001 -0.00120 -0.00027 -0.00147 0.06346 D81 0.07510 -0.00001 -0.00144 -0.00013 -0.00158 0.07352 D82 -3.06575 -0.00001 -0.00142 -0.00012 -0.00154 -3.06728 D83 -3.13851 0.00000 -0.00001 0.00001 -0.00000 -3.13852 D84 0.00844 -0.00000 -0.00011 -0.00001 -0.00011 0.00833 D85 0.00234 -0.00000 -0.00004 -0.00001 -0.00004 0.00229 D86 -3.13390 -0.00000 -0.00013 -0.00002 -0.00015 -3.13405 D87 3.13870 -0.00000 0.00001 -0.00001 0.00000 3.13870 D88 -0.00139 -0.00000 -0.00001 -0.00001 -0.00002 -0.00141 D89 -0.00217 0.00000 0.00004 0.00000 0.00004 -0.00213 D90 3.14093 0.00000 0.00001 0.00001 0.00002 3.14095 D91 -0.00077 0.00000 0.00002 0.00000 0.00003 -0.00074 D92 -3.14080 -0.00000 -0.00002 -0.00000 -0.00002 -3.14082 D93 3.13558 0.00000 0.00011 0.00002 0.00013 3.13571 D94 -0.00446 0.00000 0.00008 0.00001 0.00009 -0.00437 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14103 -0.00000 -0.00003 -0.00000 -0.00003 3.14100 D97 3.13905 0.00000 0.00003 0.00001 0.00004 3.13909 D98 -0.00212 -0.00000 0.00001 0.00001 0.00001 -0.00210 D99 0.00116 0.00000 0.00000 -0.00001 -0.00000 0.00115 D100 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D101 -3.14086 0.00000 0.00003 -0.00000 0.00002 -3.14084 D102 -0.00008 0.00000 0.00003 -0.00000 0.00003 -0.00005 D103 0.00044 -0.00000 -0.00002 0.00000 -0.00002 0.00042 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14034 -0.00000 -0.00002 0.00000 -0.00002 -3.14036 D106 -0.00027 0.00000 -0.00000 -0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004905 0.000006 NO RMS Displacement 0.001035 0.000004 NO Predicted change in Energy=-7.639494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228943 5.343604 7.761178 2 9 0 -0.193225 7.367222 1.411331 3 9 0 2.993980 10.100763 4.849697 4 8 0 2.754165 5.899075 5.089462 5 1 0 1.810888 5.708943 5.016549 6 7 0 4.877207 6.222795 1.533661 7 7 0 4.822717 8.230735 2.564932 8 7 0 4.703602 7.229066 3.464240 9 7 0 1.900591 7.716700 8.766798 10 7 0 -0.129034 9.169769 15.926745 11 6 0 4.927853 7.574960 1.427584 12 6 0 4.726429 6.044058 2.830511 13 6 0 4.437645 7.512706 4.849755 14 6 0 2.941772 7.292012 5.172675 15 6 0 2.058397 8.057704 4.146144 16 6 0 1.277383 7.347613 3.235430 17 6 0 0.555739 8.058884 2.294404 18 6 0 0.539258 9.450559 2.271269 19 6 0 1.345950 10.156323 3.147374 20 6 0 2.097494 9.443473 4.037474 21 6 0 2.587438 7.820661 6.500121 22 6 0 2.229947 7.104732 7.620727 23 6 0 1.790805 5.502561 9.372768 24 6 0 1.658657 6.847943 9.748834 25 6 0 1.278036 7.323916 11.083886 26 6 0 1.091268 6.439099 12.148848 27 6 0 0.729213 6.909744 13.397174 28 6 0 0.549932 8.281523 13.593821 29 6 0 0.736472 9.175362 12.534939 30 6 0 1.098012 8.694717 11.291527 31 6 0 0.175211 8.771639 14.881699 32 1 0 5.052310 8.089357 0.489222 33 1 0 4.633944 5.107067 3.351220 34 1 0 1.258546 6.269004 3.202814 35 1 0 -0.146941 9.937473 1.584620 36 1 0 2.596997 8.894658 6.619944 37 1 0 1.639262 4.628658 9.984512 38 1 0 1.231099 5.376361 12.015498 39 1 0 0.586389 6.223114 14.218229 40 1 0 0.597021 10.234727 12.692025 41 1 0 1.243916 9.375136 10.466040 42 1 0 4.716696 8.543172 5.033337 43 1 0 5.023016 6.848415 5.481983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091014 0.000000 3 F 5.629615 5.427050 0.000000 4 O 2.778933 4.936721 4.215350 0.000000 5 H 2.800220 4.445666 4.551442 0.965007 0.000000 6 N 6.824093 5.199419 5.438867 4.154013 4.668711 7 N 6.485689 5.218824 3.472957 4.011084 4.630439 8 N 5.304958 5.311538 3.617864 2.865402 3.617766 9 N 2.598206 7.655657 4.714121 4.189886 4.254822 10 N 9.320733 14.627047 11.546469 11.681479 11.609177 11 C 7.237229 5.125316 4.672302 4.576338 5.106678 12 C 5.571315 5.288462 4.851324 3.002283 3.659432 13 C 4.249677 5.769652 2.963478 2.344221 3.190805 14 C 3.317344 4.897098 2.827741 1.407976 1.951764 15 C 4.523704 3.609123 2.354653 2.456343 2.517050 16 C 5.040229 2.343163 3.623864 2.777873 2.478356 17 C 6.329137 1.348762 4.079683 4.160553 3.808897 18 C 7.061248 2.369877 3.618938 5.045896 4.811787 19 C 6.725261 3.627945 2.370020 4.886608 4.846563 20 C 5.540052 4.056456 1.376744 3.755083 3.871362 21 C 2.802605 5.816655 2.843948 2.389613 2.695064 22 C 1.766720 6.670627 4.151934 2.852318 2.984223 23 C 1.677634 8.414144 6.561193 4.408173 4.361152 24 C 2.557154 8.556463 6.030379 4.879573 4.869807 25 C 3.983246 9.783904 7.037077 6.335790 6.301162 26 C 4.663267 10.853828 8.384849 7.272673 7.205600 27 C 6.038744 12.029987 9.400592 8.610456 8.535035 28 C 6.743158 12.239334 9.259736 9.102682 9.043107 29 C 6.300685 11.307889 8.063228 8.380946 8.348450 30 C 4.997232 10.052254 6.860673 7.001719 6.985585 31 C 8.165235 13.548392 10.504908 10.525708 10.458334 32 H 8.269939 5.374700 5.224578 5.589366 6.055565 33 H 5.028689 5.672128 5.465520 2.679987 3.332450 34 H 4.751496 2.554043 4.517336 2.435809 1.976963 35 H 8.055949 2.576501 4.533517 6.083501 5.787200 36 H 3.748048 6.103117 2.178545 3.367580 3.652071 37 H 2.408752 9.184616 7.625321 5.178656 5.086957 38 H 4.369898 10.883041 8.762216 7.110762 7.030794 39 H 6.720493 12.881514 10.421230 9.388218 9.297026 40 H 7.134389 11.666238 8.201552 9.013884 8.992726 41 H 4.953767 9.385352 5.927273 6.578103 6.592373 42 H 4.885414 6.213622 2.329713 3.293315 4.059169 43 H 3.907177 6.636907 3.885169 2.490584 3.439883 6 7 8 9 10 6 N 0.000000 7 N 2.257945 0.000000 8 N 2.184000 1.351401 0.000000 9 N 7.963057 6.875041 6.017623 0.000000 10 N 15.521210 14.280744 13.506840 7.582587 0.000000 11 C 1.357265 1.317064 2.077956 7.940307 15.438303 12 C 1.317764 2.204850 1.344015 6.783995 14.312824 13 C 3.585187 2.425749 1.439040 4.671347 12.095458 14 C 4.258117 3.349548 2.454946 3.765918 11.340452 15 C 4.258832 3.189300 2.854601 4.635907 12.033457 16 C 4.137628 3.714682 3.435896 5.578588 12.898361 17 C 4.756578 4.278997 4.388837 6.619487 13.694659 18 C 5.457136 4.463432 4.868262 6.859402 13.674701 19 C 5.526888 4.016844 4.465767 6.151205 12.901984 20 C 4.936461 3.326552 3.467563 5.038553 12.099054 21 C 5.697539 4.544265 3.747627 2.370736 9.902552 22 C 6.696132 5.792357 4.838473 1.340320 8.878012 23 C 8.455544 7.936123 6.809986 2.298187 7.751697 24 C 8.845278 7.970686 6.993788 1.333292 6.837638 25 C 10.265150 9.271442 8.354789 2.431203 5.370317 26 C 11.272192 10.439593 9.439037 3.704798 4.818527 27 C 12.586528 11.655009 10.703313 4.843932 3.499004 28 C 12.977332 11.827749 10.998594 5.044151 2.586988 29 C 12.119879 10.816226 10.089786 4.204968 3.500497 30 C 10.752147 9.499587 8.741558 2.823988 4.818356 31 C 14.379691 13.175531 12.379185 6.440640 1.158962 32 H 2.146058 2.093149 3.116477 8.865126 16.319642 33 H 2.146520 3.226637 2.126148 6.603778 14.047609 34 H 3.985338 4.118081 3.585872 5.784977 13.123956 35 H 6.248479 5.345228 5.864828 7.791527 14.362668 36 H 6.181301 4.673087 4.143724 2.545888 9.701725 37 H 9.189257 8.840786 7.659390 3.329734 7.684965 38 H 11.130116 10.505254 9.413544 4.059490 5.615848 39 H 13.390646 12.560905 11.559051 5.803105 3.480464 40 H 12.606533 11.154841 10.538027 4.842227 3.482055 41 H 10.145218 8.748998 8.099398 2.463545 5.634400 42 H 4.202100 2.490357 2.046732 4.748919 11.939014 43 H 4.000239 3.234210 2.078030 4.614484 11.875409 11 12 13 14 15 11 C 0.000000 12 C 2.086250 0.000000 13 C 3.457663 2.513498 0.000000 14 C 4.248563 3.198143 1.546163 0.000000 15 C 3.982134 3.592221 2.540258 1.555763 0.000000 16 C 4.079942 3.709330 3.552542 2.554642 1.394134 17 C 4.483408 4.662788 4.679458 3.816502 2.384727 18 C 4.846592 5.426731 5.059771 4.341607 2.786214 19 C 4.738264 5.332801 4.409693 3.853929 2.430911 20 C 4.279462 4.463639 3.140695 2.574930 1.390573 21 C 5.591829 4.604089 2.498362 1.472120 2.424311 22 C 6.771620 5.504872 3.566323 2.556312 3.606981 23 C 8.789873 7.191121 5.612851 4.708253 5.823913 24 C 8.969917 7.610561 5.671478 4.773344 5.745733 25 C 10.326101 9.035908 6.991649 6.140965 7.019948 26 C 11.443560 10.010087 8.101088 7.267655 8.221830 27 C 12.702054 11.330556 9.336723 8.525487 9.416267 28 C 12.949238 11.760026 9.600213 8.809980 9.569962 29 C 11.979245 10.949919 8.690521 7.912856 8.565543 30 C 10.640438 9.580198 7.351648 6.542735 7.237722 31 C 14.318969 13.167551 10.972382 10.203348 10.922831 32 H 1.077319 3.125873 4.441237 5.198543 4.726266 33 H 3.142810 1.075938 2.840993 3.309853 3.996449 34 H 4.280278 3.495057 3.790235 2.785704 2.174644 35 H 5.599970 6.360869 6.128542 5.423351 3.867616 36 H 5.842525 5.198096 2.903678 2.186763 2.666509 37 H 9.628943 7.919197 6.520308 5.651882 6.783846 38 H 11.428200 9.850235 8.135956 7.308923 8.354685 39 H 13.574844 12.118255 10.210951 9.408104 10.343086 40 H 12.357916 11.483169 9.146638 8.408213 8.939079 41 H 9.925005 9.029135 6.723928 5.936483 6.506926 42 H 3.739449 3.331382 1.083250 2.176044 2.844177 43 H 4.120083 2.786622 1.087959 2.150355 3.469267 16 17 18 19 20 16 C 0.000000 17 C 1.382826 0.000000 18 C 2.428337 1.391965 0.000000 19 C 2.810926 2.398174 1.384345 0.000000 20 C 2.389243 2.707838 2.355341 1.365743 0.000000 21 C 3.549398 4.676817 4.973410 4.270542 2.989681 22 C 4.494129 5.664195 6.080957 5.486761 4.280999 23 C 6.429209 7.626495 8.220970 7.785302 6.640045 24 C 6.543658 7.632256 7.996289 7.390700 6.288799 25 C 7.848491 8.849683 9.095637 8.427061 7.403779 26 C 8.961531 10.001028 10.341187 9.742133 8.708222 27 C 10.185934 11.163428 11.413920 10.769356 9.792648 28 C 10.425816 11.301613 11.382748 10.643157 9.750326 29 C 9.492845 10.302803 10.269252 9.458336 8.609946 30 C 8.169918 9.035849 9.069099 8.277983 7.360767 31 C 11.784660 12.613201 12.633938 11.873600 11.033755 32 H 4.726723 4.845488 5.039464 5.007516 4.811928 33 H 4.037320 5.144107 6.066191 6.028884 5.070398 34 H 1.079266 2.126692 3.392263 3.888696 3.387881 35 H 3.385446 2.127592 1.086020 2.172283 3.361252 36 H 3.948374 4.855466 4.842963 3.900726 2.686978 37 H 7.285175 8.489891 9.162688 8.797021 7.665486 38 H 8.998754 10.107014 10.584315 10.074962 8.996716 39 H 11.061819 12.064352 12.375317 11.773313 10.784337 40 H 9.910878 10.622924 10.450378 9.574310 8.819226 41 H 7.509573 8.305525 8.225357 7.360947 6.485347 42 H 4.060874 5.004983 5.089534 4.185815 2.943212 43 H 4.396130 5.619828 6.097862 5.469321 4.168885 21 22 23 24 25 21 C 0.000000 22 C 1.376994 0.000000 23 C 3.776282 2.414424 0.000000 24 C 3.516099 2.218367 1.403189 0.000000 25 C 4.792931 3.598283 2.551115 1.467578 0.000000 26 C 6.004610 4.716305 3.012154 2.499830 1.397114 27 C 7.200840 5.971395 4.393516 3.765377 2.413306 28 C 7.394891 6.315468 5.203815 4.250688 2.783330 29 C 6.456029 5.537820 4.959880 3.745622 2.413856 30 C 5.093126 4.157415 3.788331 2.470789 1.398077 31 C 8.773485 7.728016 6.606462 5.678690 4.211355 32 H 6.502207 7.732631 9.810520 9.939738 11.272885 33 H 4.633288 5.291367 6.670749 7.267217 8.716115 34 H 3.878895 4.600002 6.240117 6.583740 7.951384 35 H 6.009981 7.078743 9.169435 8.914021 9.954762 36 H 1.080703 2.083297 4.442331 3.854799 4.912603 37 H 4.819637 3.473806 1.077452 2.231848 2.933176 38 H 6.183336 4.826901 2.704297 2.736078 2.159415 39 H 8.131761 6.856060 5.044631 4.638497 3.393265 40 H 6.937517 6.179108 5.902201 4.610830 3.394513 41 H 4.466537 3.771312 4.060932 2.659530 2.142523 42 H 2.684626 3.866215 6.052835 5.870376 7.065416 43 H 2.813166 3.527203 5.234187 5.433685 6.755167 26 27 28 29 30 26 C 0.000000 27 C 1.382356 0.000000 28 C 2.403231 1.397351 0.000000 29 C 2.786051 2.424155 1.398205 0.000000 30 C 2.413059 2.784939 2.402432 1.381233 0.000000 31 C 3.707881 2.444870 1.428026 2.446485 3.707669 32 H 12.424172 13.663669 13.857808 12.841540 11.519232 33 H 9.577219 10.927843 11.474633 10.774136 9.403325 34 H 8.949214 10.228182 10.607799 9.788157 8.446131 35 H 11.197083 12.225842 12.142846 11.012298 9.865009 36 H 6.234241 7.304748 7.293927 6.207053 4.910257 37 H 2.874429 4.204498 5.249493 5.290768 4.305121 38 H 1.080161 2.124189 3.375657 3.866120 3.399019 39 H 2.141002 1.079811 2.151340 3.401729 3.864733 40 H 3.866020 3.401503 2.151851 1.079989 2.141032 41 H 3.387544 3.864534 3.385354 2.139568 1.079670 42 H 8.258410 9.408606 9.524299 8.515626 7.230683 43 H 7.750694 9.005040 9.373590 8.575157 7.250192 31 32 33 34 35 31 C 0.000000 32 H 15.211672 0.000000 33 H 12.894237 4.154529 0.000000 34 H 11.993046 5.006986 3.572875 0.000000 35 H 13.351976 5.625623 7.022147 4.248718 0.000000 36 H 8.610272 6.653031 5.401810 4.512458 5.828477 37 H 6.579527 10.667045 7.293666 6.987640 10.096149 38 H 4.567047 12.442549 9.312443 8.857819 11.467604 39 H 2.665378 14.557229 11.649899 11.035998 13.188719 40 H 2.667063 13.166647 11.394748 10.305808 11.136259 41 H 4.583054 10.756113 8.962665 7.899539 9.007237 42 H 10.847466 4.579035 3.826641 4.525644 6.123127 43 H 10.749635 5.144750 2.779177 4.438644 7.173574 36 37 38 39 40 36 H 0.000000 37 H 5.516913 0.000000 38 H 6.584534 2.202399 0.000000 39 H 8.301423 4.644910 2.446357 0.000000 40 H 6.531910 6.312282 4.946056 4.292138 0.000000 41 H 4.105379 4.787193 4.288495 4.944341 2.472322 42 H 2.670953 7.021976 8.421915 10.334619 8.859378 43 H 3.371592 6.053914 7.696259 9.818179 9.112696 41 42 43 41 H 0.000000 42 H 6.501279 0.000000 43 H 6.745868 1.779695 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356407 0.0584262 0.0556236 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1015849045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0663924881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001308 -0.000695 0.000316 Rot= 1.000000 0.000011 -0.000004 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2529 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2480 2402. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591460 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 0.000008559 -0.000015490 -0.000018613 2 9 0.000000516 0.000011509 0.000008010 3 9 0.000000645 0.000015033 0.000009837 4 8 0.000004665 0.000025517 -0.000020771 5 1 -0.000006003 -0.000001768 0.000010874 6 7 0.000000429 -0.000004157 0.000023742 7 7 0.000002060 0.000014556 0.000003769 8 7 -0.000013838 0.000010723 0.000006614 9 7 -0.000007619 -0.000009369 -0.000001055 10 7 -0.000002894 -0.000003062 0.000000990 11 6 -0.000006145 -0.000013903 0.000009488 12 6 -0.000000677 -0.000013680 -0.000035973 13 6 0.000017587 -0.000006244 -0.000011375 14 6 0.000036577 -0.000030253 -0.000007246 15 6 -0.000023713 0.000014801 -0.000015135 16 6 -0.000008558 -0.000009924 0.000004572 17 6 0.000003022 -0.000019605 0.000006820 18 6 -0.000001468 0.000024410 0.000000491 19 6 0.000003958 -0.000008984 -0.000006143 20 6 -0.000012452 -0.000003791 -0.000004704 21 6 -0.000012787 0.000017604 0.000017067 22 6 -0.000011588 0.000021151 0.000009891 23 6 -0.000005123 0.000006826 0.000030799 24 6 0.000007479 -0.000005996 -0.000025985 25 6 0.000002679 -0.000010821 0.000002430 26 6 -0.000004853 0.000003760 0.000008247 27 6 0.000004823 -0.000012185 -0.000009281 28 6 -0.000007273 0.000008463 0.000011135 29 6 0.000004403 -0.000007054 -0.000007836 30 6 0.000003981 0.000012999 0.000010730 31 6 0.000018070 0.000000920 -0.000004147 32 1 -0.000002089 0.000001755 0.000003443 33 1 -0.000003228 -0.000000331 -0.000004692 34 1 0.000003513 0.000003801 -0.000000493 35 1 0.000005003 0.000002099 0.000003172 36 1 0.000005373 -0.000006299 -0.000005321 37 1 0.000002701 0.000001669 -0.000003001 38 1 -0.000002058 0.000001169 0.000000905 39 1 0.000001236 -0.000000022 0.000000271 40 1 0.000003199 0.000000110 0.000001902 41 1 0.000002766 -0.000002983 0.000000297 42 1 -0.000007723 -0.000009989 -0.000001743 43 1 -0.000003159 -0.000002962 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036577 RMS 0.000011182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030516 RMS 0.000006610 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -8.92D-08 DEPred=-7.64D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.93D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00179 0.00515 0.00736 0.01106 0.01233 Eigenvalues --- 0.01252 0.01494 0.01632 0.01752 0.01832 Eigenvalues --- 0.01845 0.01895 0.02038 0.02104 0.02118 Eigenvalues --- 0.02126 0.02140 0.02182 0.02190 0.02203 Eigenvalues --- 0.02223 0.02225 0.02249 0.02255 0.02258 Eigenvalues --- 0.02261 0.02289 0.02356 0.02402 0.02441 Eigenvalues --- 0.02503 0.02539 0.02570 0.03275 0.04074 Eigenvalues --- 0.05431 0.05556 0.05889 0.06614 0.07727 Eigenvalues --- 0.08227 0.08521 0.09206 0.12001 0.12734 Eigenvalues --- 0.15834 0.15943 0.15968 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16032 0.16076 0.16155 Eigenvalues --- 0.16230 0.17729 0.20130 0.22020 0.22070 Eigenvalues --- 0.22974 0.23008 0.23296 0.23613 0.23768 Eigenvalues --- 0.23819 0.24063 0.24904 0.24964 0.25040 Eigenvalues --- 0.25088 0.25376 0.25732 0.25870 0.26803 Eigenvalues --- 0.28014 0.28282 0.31985 0.33542 0.34820 Eigenvalues --- 0.34914 0.35166 0.35460 0.35734 0.35811 Eigenvalues --- 0.35877 0.35911 0.35947 0.36036 0.36151 Eigenvalues --- 0.36315 0.36400 0.36762 0.37473 0.39698 Eigenvalues --- 0.41058 0.41529 0.41882 0.42208 0.42954 Eigenvalues --- 0.43776 0.44853 0.45600 0.46143 0.46432 Eigenvalues --- 0.47064 0.47222 0.47361 0.47847 0.49167 Eigenvalues --- 0.49700 0.50641 0.52241 0.52482 0.54023 Eigenvalues --- 0.54131 0.55005 0.55034 0.57052 0.58013 Eigenvalues --- 0.60745 0.70896 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.21002244D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86653 -0.39731 -0.49795 -0.09628 0.12501 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103815 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00001 -0.00009 0.00006 -0.00003 3.33859 R2 3.17027 0.00002 0.00005 0.00002 0.00007 3.17034 R3 2.54879 -0.00001 0.00005 -0.00002 0.00003 2.54882 R4 2.60167 0.00001 -0.00006 0.00002 -0.00004 2.60163 R5 1.82360 0.00000 0.00004 -0.00001 0.00003 1.82362 R6 2.66069 -0.00002 -0.00011 -0.00001 -0.00012 2.66056 R7 2.56486 -0.00000 -0.00002 0.00001 -0.00001 2.56485 R8 2.49021 -0.00003 0.00001 -0.00003 -0.00002 2.49020 R9 2.55378 -0.00001 0.00001 -0.00000 0.00001 2.55378 R10 2.48889 -0.00000 0.00001 -0.00001 0.00000 2.48889 R11 2.53982 0.00002 0.00002 0.00001 0.00003 2.53985 R12 2.71939 -0.00001 -0.00001 -0.00002 -0.00003 2.71936 R13 2.53284 -0.00001 0.00005 -0.00004 0.00002 2.53286 R14 2.51956 -0.00001 -0.00000 -0.00000 -0.00001 2.51955 R15 2.19012 0.00000 -0.00001 0.00001 -0.00000 2.19012 R16 2.03584 -0.00000 0.00000 -0.00000 0.00000 2.03584 R17 2.03323 -0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92182 -0.00000 0.00018 -0.00007 0.00011 2.92194 R19 2.04705 -0.00001 0.00001 -0.00002 -0.00001 2.04703 R20 2.05594 -0.00000 0.00001 -0.00001 0.00001 2.05595 R21 2.93997 0.00002 0.00007 0.00005 0.00013 2.94009 R22 2.78190 0.00002 -0.00008 0.00007 -0.00001 2.78189 R23 2.63453 -0.00000 0.00001 -0.00002 -0.00000 2.63453 R24 2.62780 0.00001 -0.00010 0.00005 -0.00005 2.62775 R25 2.61316 -0.00001 0.00000 -0.00001 -0.00001 2.61316 R26 2.03952 -0.00000 -0.00001 -0.00001 -0.00001 2.03951 R27 2.63043 0.00001 -0.00003 0.00002 -0.00001 2.63042 R28 2.61603 -0.00001 0.00001 -0.00003 -0.00002 2.61602 R29 2.05228 -0.00000 0.00000 -0.00001 -0.00001 2.05227 R30 2.58088 -0.00001 0.00007 -0.00003 0.00003 2.58091 R31 2.60214 0.00000 -0.00000 0.00002 0.00002 2.60216 R32 2.04223 -0.00001 0.00001 -0.00002 -0.00001 2.04222 R33 2.65164 -0.00001 0.00004 -0.00004 0.00000 2.65165 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00001 2.03608 R35 2.77332 0.00001 0.00003 -0.00000 0.00002 2.77335 R36 2.64016 0.00000 0.00002 -0.00001 0.00001 2.64017 R37 2.64198 0.00001 0.00001 -0.00000 0.00001 2.64199 R38 2.61227 -0.00001 -0.00003 0.00001 -0.00002 2.61225 R39 2.04121 -0.00000 -0.00000 -0.00000 -0.00001 2.04120 R40 2.64061 0.00001 -0.00000 0.00001 0.00001 2.64062 R41 2.04055 -0.00000 0.00001 -0.00001 0.00000 2.04055 R42 2.64222 0.00000 -0.00001 0.00000 -0.00001 2.64222 R43 2.69858 -0.00001 0.00002 -0.00002 0.00000 2.69858 R44 2.61015 -0.00001 -0.00001 -0.00000 -0.00001 2.61015 R45 2.04088 0.00000 0.00001 -0.00000 0.00001 2.04089 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55286 -0.00001 0.00003 -0.00001 0.00001 1.55287 A2 1.90671 0.00000 0.00000 0.00001 0.00001 1.90672 A3 1.78883 -0.00000 -0.00000 0.00002 0.00001 1.78884 A4 1.78508 -0.00001 0.00001 -0.00002 -0.00001 1.78507 A5 1.91584 0.00000 -0.00002 0.00002 0.00000 1.91585 A6 2.10703 -0.00001 0.00003 -0.00003 0.00000 2.10704 A7 2.25351 0.00001 -0.00005 0.00002 -0.00003 2.25349 A8 1.95723 0.00000 -0.00001 0.00001 -0.00000 1.95723 A9 2.01038 0.00001 0.00001 -0.00000 0.00001 2.01039 A10 2.15085 -0.00000 -0.00001 0.00002 0.00001 2.15086 A11 2.12192 -0.00001 0.00000 -0.00002 -0.00002 2.12190 A12 1.92452 -0.00000 0.00001 -0.00002 -0.00001 1.92450 A13 2.21960 -0.00000 -0.00003 0.00002 -0.00002 2.21958 A14 2.13907 0.00000 0.00002 0.00001 0.00003 2.13910 A15 1.93024 -0.00000 0.00007 -0.00004 0.00003 1.93027 A16 1.87870 0.00000 0.00004 -0.00000 0.00004 1.87873 A17 1.91741 0.00000 -0.00001 0.00001 -0.00000 1.91740 A18 1.92795 -0.00000 -0.00009 0.00003 -0.00006 1.92789 A19 1.88812 -0.00000 -0.00005 -0.00000 -0.00006 1.88807 A20 1.92170 0.00000 0.00005 0.00000 0.00005 1.92175 A21 1.83152 -0.00001 0.00008 -0.00011 -0.00003 1.83149 A22 1.95223 -0.00000 0.00004 -0.00011 -0.00007 1.95216 A23 1.95680 0.00001 0.00013 -0.00001 0.00012 1.95693 A24 1.91908 0.00002 -0.00023 0.00014 -0.00009 1.91899 A25 1.94974 0.00001 -0.00035 0.00021 -0.00014 1.94960 A26 1.85623 -0.00002 0.00030 -0.00010 0.00020 1.85642 A27 2.09260 -0.00002 -0.00006 -0.00009 -0.00015 2.09245 A28 2.12476 0.00002 -0.00005 0.00011 0.00006 2.12482 A29 2.06268 0.00001 0.00010 -0.00001 0.00009 2.06276 A30 2.06566 -0.00001 -0.00007 0.00002 -0.00005 2.06561 A31 2.13951 0.00000 0.00003 -0.00005 -0.00002 2.13949 A32 2.07644 0.00001 0.00004 0.00002 0.00007 2.07651 A33 2.06186 0.00000 -0.00002 0.00002 0.00000 2.06187 A34 2.08892 -0.00001 -0.00004 0.00000 -0.00004 2.08887 A35 2.13145 0.00000 0.00006 -0.00002 0.00004 2.13150 A36 2.08552 -0.00000 -0.00005 0.00000 -0.00005 2.08547 A37 2.05583 0.00000 0.00010 -0.00002 0.00007 2.05591 A38 2.14094 -0.00000 -0.00004 0.00002 -0.00002 2.14092 A39 2.05672 0.00000 0.00006 0.00002 0.00008 2.05680 A40 2.03530 0.00001 0.00004 0.00006 0.00010 2.03540 A41 2.08705 -0.00001 0.00005 -0.00006 -0.00001 2.08704 A42 2.15989 -0.00000 -0.00008 -0.00000 -0.00009 2.15980 A43 2.22637 0.00000 -0.00007 0.00005 -0.00002 2.22635 A44 2.04286 -0.00001 0.00007 -0.00005 0.00002 2.04288 A45 2.01392 0.00001 0.00000 0.00000 0.00000 2.01392 A46 1.96820 -0.00000 0.00001 -0.00001 0.00000 1.96820 A47 2.19336 -0.00001 0.00001 -0.00000 0.00000 2.19336 A48 2.12031 0.00001 -0.00001 0.00001 -0.00001 2.12030 A49 1.95293 -0.00000 -0.00004 0.00000 -0.00004 1.95289 A50 2.10053 0.00000 -0.00003 -0.00001 -0.00003 2.10049 A51 2.22971 0.00000 0.00007 0.00001 0.00007 2.22978 A52 1.99353 0.00001 0.00001 0.00002 0.00003 1.99355 A53 2.10107 -0.00001 -0.00002 -0.00002 -0.00004 2.10103 A54 2.18854 -0.00000 0.00001 0.00000 0.00002 2.18855 A55 2.12080 0.00001 0.00001 0.00003 0.00003 2.12084 A56 2.07888 -0.00000 0.00001 -0.00002 -0.00001 2.07887 A57 2.08350 -0.00000 -0.00002 -0.00000 -0.00002 2.08348 A58 2.10336 0.00000 0.00002 0.00000 0.00002 2.10338 A59 2.10795 0.00000 0.00000 0.00000 0.00001 2.10796 A60 2.07187 -0.00000 -0.00002 -0.00000 -0.00002 2.07184 A61 2.08854 0.00000 -0.00000 0.00001 0.00000 2.08854 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09470 A64 2.09889 -0.00000 -0.00000 -0.00001 -0.00001 2.09887 A65 2.09153 0.00000 0.00001 0.00000 0.00001 2.09154 A66 2.09277 0.00000 -0.00001 0.00001 0.00000 2.09277 A67 2.08773 0.00000 0.00001 0.00000 0.00001 2.08774 A68 2.09404 -0.00000 -0.00001 -0.00000 -0.00001 2.09403 A69 2.10142 -0.00000 -0.00001 0.00000 -0.00000 2.10142 A70 2.10435 0.00000 -0.00000 0.00001 0.00000 2.10436 A71 2.07940 -0.00000 0.00001 -0.00002 -0.00001 2.07940 A72 2.09943 0.00000 -0.00001 0.00001 0.00000 2.09943 A73 3.14194 -0.00000 0.00007 -0.00008 -0.00001 3.14193 A74 3.14145 -0.00001 0.00028 -0.00031 -0.00003 3.14142 D1 -0.00572 0.00000 -0.00003 -0.00012 -0.00014 -0.00586 D2 3.08103 -0.00000 0.00005 -0.00018 -0.00013 3.08090 D3 0.00186 0.00000 0.00004 0.00014 0.00018 0.00204 D4 3.13661 0.00000 0.00017 0.00005 0.00023 3.13684 D5 -2.84758 -0.00001 -0.00112 -0.00003 -0.00115 -2.84874 D6 -0.76747 0.00000 -0.00132 0.00000 -0.00132 -0.76879 D7 1.31595 -0.00002 -0.00082 -0.00021 -0.00103 1.31492 D8 0.00319 0.00000 0.00005 0.00014 0.00019 0.00337 D9 3.13682 0.00000 -0.00001 -0.00001 -0.00002 3.13681 D10 -0.01135 -0.00000 -0.00004 -0.00011 -0.00015 -0.01150 D11 3.13330 -0.00000 -0.00001 -0.00002 -0.00002 3.13327 D12 -0.01286 -0.00000 0.00001 0.00003 0.00004 -0.01281 D13 -3.04041 -0.00000 0.00039 -0.00013 0.00026 -3.04016 D14 0.00598 -0.00000 -0.00003 -0.00011 -0.00015 0.00583 D15 -3.12780 0.00000 0.00002 0.00004 0.00006 -3.12774 D16 0.01603 0.00000 0.00002 0.00005 0.00007 0.01610 D17 -3.12845 -0.00000 -0.00001 -0.00003 -0.00005 -3.12850 D18 3.03121 0.00000 -0.00039 0.00023 -0.00016 3.03105 D19 -0.11327 0.00000 -0.00043 0.00014 -0.00028 -0.11355 D20 1.75873 0.00000 -0.00019 0.00017 -0.00001 1.75872 D21 -0.34889 0.00000 -0.00014 0.00016 0.00002 -0.34887 D22 -2.44142 0.00000 -0.00022 0.00015 -0.00006 -2.44148 D23 -1.24441 -0.00000 0.00027 -0.00002 0.00025 -1.24416 D24 2.93116 0.00000 0.00032 -0.00004 0.00028 2.93144 D25 0.83863 -0.00000 0.00024 -0.00004 0.00020 0.83883 D26 0.00813 -0.00000 -0.00000 0.00006 0.00006 0.00819 D27 -3.08122 0.00000 -0.00008 0.00012 0.00005 -3.08117 D28 -0.00680 0.00000 0.00004 0.00004 0.00008 -0.00672 D29 -3.13869 0.00000 -0.00005 0.00000 -0.00004 -3.13874 D30 1.21158 -0.00000 -0.00006 -0.00002 -0.00008 1.21151 D31 -0.89063 0.00000 -0.00003 0.00011 0.00008 -0.89055 D32 -2.94733 0.00001 -0.00004 0.00002 -0.00003 -2.94735 D33 -2.99355 -0.00000 -0.00003 -0.00002 -0.00005 -2.99360 D34 1.18742 0.00000 -0.00000 0.00010 0.00010 1.18752 D35 -0.86928 0.00000 -0.00001 0.00001 0.00000 -0.86928 D36 -0.88904 -0.00000 -0.00006 -0.00000 -0.00006 -0.88910 D37 -2.99125 0.00000 -0.00003 0.00012 0.00009 -2.99116 D38 1.23523 0.00000 -0.00004 0.00003 -0.00001 1.23523 D39 -0.06903 -0.00000 0.00000 -0.00011 -0.00011 -0.06913 D40 -3.12383 -0.00000 0.00016 -0.00020 -0.00004 -3.12387 D41 1.95860 -0.00001 -0.00002 -0.00023 -0.00025 1.95835 D42 -1.09620 -0.00001 0.00014 -0.00032 -0.00019 -1.09638 D43 -2.21079 0.00000 -0.00038 0.00003 -0.00035 -2.21114 D44 1.01760 0.00000 -0.00023 -0.00006 -0.00029 1.01731 D45 0.10436 0.00000 0.00053 -0.00010 0.00043 0.10479 D46 -3.02726 0.00000 0.00035 0.00001 0.00035 -3.02690 D47 -1.94592 0.00001 0.00058 -0.00009 0.00049 -1.94544 D48 1.20565 0.00001 0.00039 0.00002 0.00041 1.20605 D49 2.24324 -0.00001 0.00086 -0.00031 0.00055 2.24379 D50 -0.88838 -0.00001 0.00067 -0.00020 0.00047 -0.88790 D51 -3.08661 0.00000 0.00020 -0.00001 0.00018 -3.08643 D52 -0.00591 -0.00000 0.00026 -0.00010 0.00017 -0.00575 D53 -0.02875 0.00000 0.00004 0.00008 0.00012 -0.02863 D54 3.05195 0.00000 0.00011 -0.00001 0.00010 3.05205 D55 0.04091 -0.00001 -0.00033 -0.00005 -0.00038 0.04053 D56 3.13553 -0.00001 -0.00036 -0.00003 -0.00039 3.13514 D57 -3.01533 -0.00001 -0.00017 -0.00013 -0.00030 -3.01563 D58 0.07930 -0.00001 -0.00021 -0.00011 -0.00032 0.07898 D59 3.13603 0.00000 0.00017 -0.00013 0.00004 3.13607 D60 -0.05261 0.00000 0.00016 -0.00001 0.00014 -0.05247 D61 0.05309 0.00000 0.00011 -0.00005 0.00006 0.05314 D62 -3.13556 0.00000 0.00009 0.00007 0.00016 -3.13539 D63 -3.10130 -0.00000 -0.00023 0.00010 -0.00014 -3.10143 D64 0.08440 -0.00000 -0.00030 0.00008 -0.00023 0.08418 D65 0.08805 -0.00000 -0.00022 -0.00003 -0.00024 0.08781 D66 -3.00943 -0.00000 -0.00029 -0.00004 -0.00033 -3.00977 D67 -0.03853 0.00000 0.00006 -0.00000 0.00006 -0.03847 D68 3.05671 0.00000 0.00014 0.00002 0.00016 3.05687 D69 3.04854 0.00001 0.00012 0.00009 0.00021 3.04875 D70 -0.04477 0.00000 0.00015 0.00007 0.00022 -0.04455 D71 0.08556 0.00001 -0.00023 0.00025 0.00002 0.08558 D72 -3.11534 0.00000 -0.00015 0.00018 0.00004 -3.11530 D73 -3.06587 0.00001 -0.00005 0.00015 0.00010 -3.06577 D74 0.01642 0.00000 0.00004 0.00008 0.00011 0.01653 D75 0.00236 -0.00000 -0.00006 -0.00013 -0.00019 0.00217 D76 3.13369 -0.00000 0.00003 -0.00009 -0.00006 3.13363 D77 -3.13177 -0.00000 -0.00020 -0.00004 -0.00024 -3.13201 D78 -0.00044 -0.00000 -0.00011 -0.00000 -0.00011 -0.00055 D79 -3.07892 -0.00001 -0.00173 -0.00010 -0.00183 -3.08075 D80 0.06346 -0.00001 -0.00168 -0.00010 -0.00178 0.06168 D81 0.07352 -0.00001 -0.00182 -0.00014 -0.00197 0.07156 D82 -3.06728 -0.00001 -0.00178 -0.00014 -0.00192 -3.06920 D83 -3.13852 0.00000 -0.00001 0.00001 0.00000 -3.13851 D84 0.00833 -0.00000 -0.00013 0.00000 -0.00013 0.00819 D85 0.00229 -0.00000 -0.00005 0.00001 -0.00004 0.00225 D86 -3.13405 -0.00000 -0.00018 -0.00000 -0.00018 -3.13423 D87 3.13870 -0.00000 0.00000 -0.00001 -0.00000 3.13869 D88 -0.00141 -0.00000 -0.00002 -0.00001 -0.00002 -0.00143 D89 -0.00213 0.00000 0.00005 -0.00001 0.00004 -0.00209 D90 3.14095 0.00000 0.00003 -0.00001 0.00002 3.14097 D91 -0.00074 -0.00000 0.00003 -0.00001 0.00002 -0.00072 D92 -3.14082 -0.00000 -0.00002 -0.00001 -0.00003 -3.14085 D93 3.13571 0.00000 0.00015 -0.00000 0.00015 3.13586 D94 -0.00437 0.00000 0.00010 0.00001 0.00011 -0.00426 D95 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00099 D96 3.14100 0.00000 -0.00003 0.00002 -0.00001 3.14099 D97 3.13909 0.00000 0.00005 0.00000 0.00005 3.13914 D98 -0.00210 0.00000 0.00002 0.00001 0.00003 -0.00207 D99 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D100 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14084 -0.00000 0.00003 -0.00002 0.00001 -3.14083 D102 -0.00005 -0.00000 0.00003 -0.00001 0.00002 -0.00003 D103 0.00042 0.00000 -0.00002 0.00001 -0.00002 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14036 -0.00000 -0.00003 -0.00000 -0.00003 -3.14039 D106 -0.00027 -0.00000 -0.00001 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005352 0.000006 NO RMS Displacement 0.001038 0.000004 NO Predicted change in Energy=-5.812875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229677 5.343618 7.761446 2 9 0 -0.192264 7.366524 1.410080 3 9 0 2.992478 10.101101 4.849992 4 8 0 2.753766 5.899224 5.089295 5 1 0 1.810443 5.708917 5.017257 6 7 0 4.877143 6.223197 1.533943 7 7 0 4.822570 8.231105 2.565272 8 7 0 4.703404 7.229401 3.464539 9 7 0 1.900244 7.716636 8.766884 10 7 0 -0.128836 9.169772 15.926933 11 6 0 4.927678 7.575362 1.427899 12 6 0 4.726228 6.044404 2.830761 13 6 0 4.437144 7.512974 4.849993 14 6 0 2.941183 7.292111 5.172672 15 6 0 2.057976 8.057720 4.145835 16 6 0 1.277537 7.347351 3.234850 17 6 0 0.556207 8.058403 2.293421 18 6 0 0.539584 9.450066 2.269999 19 6 0 1.345655 10.156035 3.146495 20 6 0 2.096795 9.443473 4.037194 21 6 0 2.586778 7.820727 6.500105 22 6 0 2.229783 7.104716 7.620829 23 6 0 1.791856 5.502495 9.373167 24 6 0 1.658925 6.847854 9.749045 25 6 0 1.278276 7.323824 11.084104 26 6 0 1.090020 6.438899 12.148722 27 6 0 0.727969 6.909558 13.397031 28 6 0 0.550162 8.281481 13.594039 29 6 0 0.738163 9.175425 12.535509 30 6 0 1.099690 8.694765 11.292103 31 6 0 0.175436 8.771627 14.881904 32 1 0 5.052213 8.089798 0.489570 33 1 0 4.633750 5.107379 3.351408 34 1 0 1.258966 6.268739 3.202373 35 1 0 -0.146141 9.936835 1.582782 36 1 0 2.595906 8.894730 6.619850 37 1 0 1.641110 4.628553 9.985044 38 1 0 1.228555 5.376031 12.015087 39 1 0 0.583973 6.222831 14.217804 40 1 0 0.599853 10.234903 12.692870 41 1 0 1.246716 9.375276 10.466893 42 1 0 4.716000 8.543467 5.033682 43 1 0 5.022429 6.848697 5.482320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092093 0.000000 3 F 5.629572 5.427107 0.000000 4 O 2.779165 4.936465 4.215451 0.000000 5 H 2.799959 4.446372 4.551534 0.965020 0.000000 6 N 6.823821 5.198214 5.439328 4.153820 4.669327 7 N 6.485437 5.218288 3.473624 4.011024 4.631044 8 N 5.304612 5.311043 3.618481 2.865361 3.618291 9 N 2.598201 7.656614 4.713884 4.190006 4.254256 10 N 9.320796 14.628559 11.545935 11.681622 11.608589 11 C 7.236968 5.124230 4.672801 4.576150 5.107275 12 C 5.570954 5.287523 4.851801 3.002110 3.659935 13 C 4.249186 5.769390 2.964028 2.344188 3.190949 14 C 3.317321 4.897052 2.827929 1.407910 1.951724 15 C 4.524210 3.609111 2.354684 2.456287 2.517444 16 C 5.040990 2.343175 3.623927 2.777641 2.478997 17 C 6.330075 1.348776 4.079717 4.160316 3.809524 18 C 7.062246 2.369855 3.618964 5.045742 4.812349 19 C 6.725967 3.627907 2.370009 4.886480 4.846920 20 C 5.540444 4.056505 1.376722 3.755027 3.871618 21 C 2.802601 5.817020 2.843866 2.389653 2.694674 22 C 1.766704 6.671451 4.151815 2.852444 2.983737 23 C 1.677669 8.415585 6.561081 4.408426 4.360837 24 C 2.557154 8.557701 6.030150 4.879738 4.869286 25 C 3.983270 9.785246 7.036755 6.335952 6.300615 26 C 4.663330 10.854637 8.384661 7.272881 7.204836 27 C 6.038801 12.030904 9.400311 8.610639 8.534278 28 C 6.743215 12.240800 9.259281 9.102839 9.042542 29 C 6.300718 11.309862 8.062629 8.381065 8.348088 30 C 4.997259 10.054240 6.860119 7.001846 6.985280 31 C 8.165297 13.549891 10.504404 10.525857 10.457757 32 H 8.269727 5.373547 5.225048 5.589181 6.056205 33 H 5.028300 5.671234 5.465966 2.679852 3.332861 34 H 4.752186 2.554116 4.517379 2.435456 1.977709 35 H 8.057173 2.576519 4.533494 6.083370 5.787843 36 H 3.748034 6.103360 2.178302 3.367577 3.651665 37 H 2.408759 9.186281 7.625205 5.178897 5.086725 38 H 4.369984 10.883333 8.762209 7.111019 7.029866 39 H 6.720559 12.882094 10.421026 9.388418 9.296149 40 H 7.134419 11.668607 8.200811 9.013978 8.992502 41 H 4.953779 9.387844 5.926558 6.578199 6.592307 42 H 4.884827 6.213432 2.330342 3.293247 4.059212 43 H 3.906295 6.636588 3.885701 2.490542 3.439802 6 7 8 9 10 6 N 0.000000 7 N 2.257945 0.000000 8 N 2.183995 1.351404 0.000000 9 N 7.962897 6.874930 6.017472 0.000000 10 N 15.520964 14.280459 13.506548 7.582551 0.000000 11 C 1.357258 1.317066 2.077953 7.940152 15.438020 12 C 1.317755 2.204864 1.344029 6.783812 14.312558 13 C 3.585152 2.425740 1.439023 4.671122 12.095114 14 C 4.258036 3.349606 2.455010 3.765918 11.340404 15 C 4.258540 3.189235 2.854570 4.636304 12.033831 16 C 4.136904 3.714380 3.435584 5.579206 12.899150 17 C 4.755552 4.278502 4.388395 6.620345 13.695878 18 C 5.456087 4.462849 4.867821 6.860444 13.676155 19 C 5.526206 4.016480 4.465515 6.151992 12.902962 20 C 4.936272 3.326595 3.467630 5.038906 12.099349 21 C 5.697424 4.544236 3.747590 2.370750 9.902504 22 C 6.695953 5.792232 4.838295 1.340329 8.878001 23 C 8.455285 7.935866 6.809640 2.298204 7.751764 24 C 8.845057 7.970485 6.993529 1.333288 6.837668 25 C 10.264931 9.271229 8.354531 2.431184 5.370334 26 C 11.272194 10.439657 9.439092 3.704848 4.818523 27 C 12.586485 11.655010 10.703307 4.843951 3.499012 28 C 12.977103 11.827498 10.998320 5.044124 2.586986 29 C 12.119459 10.815718 10.089234 4.204882 3.500497 30 C 10.751721 9.499073 8.740984 2.823890 4.818357 31 C 14.379451 13.175258 12.378900 6.440608 1.158960 32 H 2.146058 2.093142 3.116471 8.864992 16.319369 33 H 2.146502 3.226659 2.126177 6.603609 14.047387 34 H 3.984588 4.117773 3.585493 5.785450 13.124650 35 H 6.247149 5.344426 5.864239 7.792836 14.364656 36 H 6.181228 4.673118 4.143773 2.545900 9.701632 37 H 9.188902 8.840424 7.658919 3.329763 7.685143 38 H 11.130331 10.505588 9.413895 4.059608 5.615829 39 H 13.390730 12.561065 11.559221 5.803149 3.480472 40 H 12.605977 11.154137 10.537279 4.842112 3.482048 41 H 10.144615 8.748227 8.098545 2.463375 5.634396 42 H 4.202118 2.490377 2.046738 4.748571 11.938493 43 H 4.000255 3.234218 2.078016 4.614079 11.874884 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457635 2.513477 0.000000 14 C 4.248496 3.198079 1.546222 0.000000 15 C 3.981838 3.591995 2.540281 1.555830 0.000000 16 C 4.079288 3.708697 3.552356 2.554588 1.394132 17 C 4.482434 4.661974 4.679233 3.816464 2.384690 18 C 4.845515 5.425954 5.059611 4.341654 2.786198 19 C 4.737546 5.332305 4.409646 3.853980 2.430845 20 C 4.279270 4.463526 3.140812 2.575006 1.390546 21 C 5.591716 4.603982 2.498287 1.472113 2.424538 22 C 6.771449 5.504658 3.566042 2.556302 3.607398 23 C 8.789620 7.190778 5.612368 4.708273 5.824517 24 C 8.969698 7.610292 5.671120 4.773337 5.746215 25 C 10.325875 9.035650 6.991307 6.140952 7.020408 26 C 11.443566 10.010097 8.101131 7.267740 8.222148 27 C 12.702007 11.330518 9.336700 8.525535 9.416572 28 C 12.948984 11.759770 9.599874 8.809952 9.570378 29 C 11.978783 10.949434 8.689843 7.912745 8.566085 30 C 10.639975 9.579692 7.350920 6.542627 7.238321 31 C 14.318697 13.167289 10.972038 10.203309 10.923223 32 H 1.077319 3.125872 4.441207 5.198480 4.725966 33 H 3.142804 1.075938 2.841003 3.309809 3.996278 34 H 4.279658 3.494329 3.789933 2.785538 2.174624 35 H 5.598587 6.359909 6.128317 5.423415 3.867614 36 H 5.842452 5.198060 2.903757 2.186762 2.666591 37 H 9.628600 7.918735 6.519697 5.651872 6.784492 38 H 11.428434 9.850497 8.136347 7.309111 8.354910 39 H 13.574931 12.118369 10.211135 9.408199 10.343310 40 H 12.357297 11.482528 9.145732 8.408045 8.939690 41 H 9.924343 9.028413 6.722840 5.936293 6.507678 42 H 3.739479 3.331408 1.083244 2.176048 2.844172 43 H 4.120115 2.786644 1.087962 2.150369 3.469281 16 17 18 19 20 16 C 0.000000 17 C 1.382823 0.000000 18 C 2.428359 1.391960 0.000000 19 C 2.810899 2.398130 1.384337 0.000000 20 C 2.389282 2.707873 2.355404 1.365760 0.000000 21 C 3.549660 4.677168 4.973886 4.270919 2.989869 22 C 4.494714 5.664950 6.081844 5.487431 4.281345 23 C 6.430159 7.627732 8.222317 7.786268 6.640550 24 C 6.544440 7.633331 7.997535 7.391608 6.289214 25 C 7.849289 8.850825 9.096979 8.428024 7.404177 26 C 8.962006 10.001735 10.342111 9.742819 8.708498 27 C 10.186443 11.164206 11.414925 10.770081 9.792904 28 C 10.426623 11.302821 11.384181 10.644150 9.750671 29 C 9.493947 10.304427 10.271103 9.459610 8.610406 30 C 8.171075 9.037511 9.070973 8.279295 7.361283 31 C 11.785459 12.614419 12.635388 11.874587 11.034072 32 H 4.726095 4.844475 5.038261 5.006712 4.811711 33 H 4.036734 5.143368 6.065523 6.028473 5.070320 34 H 1.079260 2.126725 3.392296 3.888664 3.387893 35 H 3.385500 2.127629 1.086015 2.172257 3.361295 36 H 3.948506 4.855698 4.843352 3.901053 2.687070 37 H 7.286231 8.491287 9.164185 8.798074 7.666031 38 H 8.998947 10.107322 10.584856 10.075419 8.996927 39 H 11.062135 12.064866 12.376068 11.773875 10.784525 40 H 9.912182 10.624857 10.452552 9.575788 8.819747 41 H 7.511050 8.307623 8.227679 7.362581 6.486009 42 H 4.060729 5.004817 5.089432 4.185818 2.943337 43 H 4.395907 5.619573 6.097707 5.469299 4.169003 21 22 23 24 25 21 C 0.000000 22 C 1.377004 0.000000 23 C 3.776319 2.414452 0.000000 24 C 3.516107 2.218369 1.403191 0.000000 25 C 4.792926 3.598284 2.551139 1.467591 0.000000 26 C 6.004715 4.716374 3.012164 2.499869 1.397119 27 C 7.200902 5.971435 4.393537 3.765407 2.413314 28 C 7.394863 6.315467 5.203876 4.250720 2.783348 29 C 6.455904 5.537765 4.959949 3.745634 2.413862 30 C 5.092997 4.157357 3.788403 2.470800 1.398083 31 C 8.773445 7.728010 6.606529 5.678722 4.211374 32 H 6.502099 7.732487 9.810319 9.939553 11.272687 33 H 4.633210 5.291159 6.670386 7.266952 8.715871 34 H 3.879019 4.600446 6.240977 6.584395 7.952060 35 H 6.010559 7.079825 9.171112 8.915600 9.956501 36 H 1.080696 2.083304 4.442353 3.854802 4.912582 37 H 4.819654 3.473821 1.077448 2.231885 2.933269 38 H 6.183553 4.827039 2.704264 2.736133 2.159421 39 H 8.131874 6.856127 5.044638 4.638532 3.393275 40 H 6.937324 6.179024 5.902286 4.610839 3.394520 41 H 4.466296 3.771199 4.061016 2.659528 2.142523 42 H 2.684462 3.865826 6.052211 5.869877 7.064919 43 H 2.813028 3.526704 5.233312 5.433057 6.754585 26 27 28 29 30 26 C 0.000000 27 C 1.382345 0.000000 28 C 2.403226 1.397354 0.000000 29 C 2.786034 2.424145 1.398201 0.000000 30 C 2.413052 2.784935 2.402435 1.381230 0.000000 31 C 3.707879 2.444880 1.428026 2.446484 3.707671 32 H 12.424180 13.663624 13.857572 12.841116 11.518817 33 H 9.577248 10.927832 11.474410 10.773686 9.402848 34 H 8.949562 10.228571 10.608499 9.789152 8.447171 35 H 11.198336 12.227222 12.144765 11.014716 9.867408 36 H 6.234358 7.304812 7.293864 6.206853 4.910050 37 H 2.874466 4.204577 5.249656 5.290958 4.305301 38 H 1.080157 2.124162 3.375640 3.866099 3.399016 39 H 2.140997 1.079813 2.151341 3.401721 3.864731 40 H 3.866006 3.401496 2.151843 1.079993 2.141030 41 H 3.387538 3.864528 3.385353 2.139565 1.079668 42 H 8.258373 9.408489 9.523788 8.514691 7.229690 43 H 7.750658 9.004929 9.373048 8.574152 7.249099 31 32 33 34 35 31 C 0.000000 32 H 15.211414 0.000000 33 H 12.894014 4.154522 0.000000 34 H 11.993745 5.006424 3.572133 0.000000 35 H 13.353941 5.624015 7.021327 4.248802 0.000000 36 H 8.610189 6.652946 5.401809 4.512470 5.828967 37 H 6.579704 10.666765 7.293167 6.988625 10.098026 38 H 4.567031 12.442766 9.312725 8.857865 11.468378 39 H 2.665389 14.557305 11.650041 11.036188 13.189794 40 H 2.667053 13.166074 11.394153 10.307008 11.139093 41 H 4.583051 10.755521 8.961979 7.900885 9.010151 42 H 10.846946 4.579062 3.826684 4.525391 6.122956 43 H 10.749102 5.144781 2.779216 4.438262 7.173361 36 37 38 39 40 36 H 0.000000 37 H 5.516922 0.000000 38 H 6.584791 2.202271 0.000000 39 H 8.301555 4.644945 2.446327 0.000000 40 H 6.531605 6.312503 4.946038 4.292132 0.000000 41 H 4.104994 4.787391 4.288496 4.944337 2.472319 42 H 2.670976 7.021217 8.422288 10.334751 8.858147 43 H 3.371682 6.052841 7.696705 9.818365 9.111400 41 42 43 41 H 0.000000 42 H 6.499817 0.000000 43 H 6.744300 1.779725 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356821 0.0584223 0.0556208 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0922992202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0571062026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001584 -0.000764 0.000325 Rot= 1.000000 0.000012 -0.000003 -0.000058 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2604 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2958 850. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591466 A.U. after 8 cycles NFock= 8 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 0.000015958 -0.000021851 -0.000001650 2 9 0.000004475 0.000011250 0.000011306 3 9 0.000016310 0.000009857 0.000010369 4 8 -0.000011030 -0.000010889 -0.000000001 5 1 0.000004199 0.000000657 0.000001956 6 7 -0.000022237 -0.000008841 0.000013463 7 7 -0.000015868 0.000007123 0.000001481 8 7 -0.000020465 0.000004194 0.000000173 9 7 0.000000890 -0.000014741 -0.000013980 10 7 -0.000003391 -0.000000960 0.000005840 11 6 0.000023256 -0.000004003 0.000012836 12 6 0.000016055 -0.000006928 -0.000029535 13 6 -0.000002459 -0.000011579 -0.000004522 14 6 0.000052649 0.000018073 -0.000023831 15 6 -0.000012706 -0.000008105 0.000009426 16 6 -0.000006725 0.000007742 0.000000581 17 6 -0.000008442 -0.000022451 -0.000012775 18 6 0.000006373 0.000022731 0.000006982 19 6 0.000009644 -0.000008063 0.000006395 20 6 -0.000029015 0.000004245 -0.000024882 21 6 -0.000021629 0.000000799 0.000021445 22 6 -0.000019715 0.000036473 0.000009963 23 6 -0.000011756 0.000014365 0.000006635 24 6 0.000009816 -0.000010368 -0.000007416 25 6 0.000002477 -0.000008331 0.000004404 26 6 -0.000001188 0.000000502 -0.000002991 27 6 0.000002039 -0.000006645 0.000000470 28 6 -0.000006152 0.000005155 0.000011577 29 6 0.000002928 -0.000000127 -0.000005787 30 6 0.000004634 0.000005830 0.000006968 31 6 0.000017936 -0.000002528 -0.000010148 32 1 -0.000003553 0.000000707 0.000002456 33 1 -0.000004315 0.000001740 -0.000002645 34 1 0.000003786 0.000003612 0.000001894 35 1 0.000000200 -0.000001792 0.000002998 36 1 0.000004290 -0.000004538 -0.000005384 37 1 0.000001341 -0.000000149 -0.000002461 38 1 -0.000001946 0.000001377 0.000001374 39 1 0.000001509 0.000000454 -0.000001304 40 1 0.000003620 -0.000001714 0.000001234 41 1 0.000002529 -0.000002090 0.000000445 42 1 -0.000002482 -0.000002694 -0.000002390 43 1 -0.000001840 0.000002499 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052649 RMS 0.000011623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022626 RMS 0.000005746 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.99D-08 DEPred=-5.81D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.67D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00145 0.00496 0.00657 0.01123 0.01247 Eigenvalues --- 0.01252 0.01526 0.01627 0.01728 0.01838 Eigenvalues --- 0.01849 0.01898 0.02065 0.02117 0.02119 Eigenvalues --- 0.02127 0.02139 0.02182 0.02191 0.02197 Eigenvalues --- 0.02224 0.02225 0.02245 0.02255 0.02258 Eigenvalues --- 0.02269 0.02278 0.02362 0.02402 0.02443 Eigenvalues --- 0.02498 0.02547 0.02573 0.03900 0.04368 Eigenvalues --- 0.05433 0.05553 0.05993 0.06515 0.07754 Eigenvalues --- 0.08267 0.08429 0.09212 0.12042 0.12747 Eigenvalues --- 0.15834 0.15917 0.15954 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16029 0.16079 0.16164 Eigenvalues --- 0.16224 0.18079 0.19615 0.22025 0.22151 Eigenvalues --- 0.22995 0.23218 0.23403 0.23608 0.23779 Eigenvalues --- 0.23827 0.24097 0.24881 0.24968 0.25037 Eigenvalues --- 0.25145 0.25420 0.25724 0.25868 0.27182 Eigenvalues --- 0.27990 0.28988 0.32092 0.33617 0.34781 Eigenvalues --- 0.34891 0.35234 0.35478 0.35727 0.35809 Eigenvalues --- 0.35877 0.35929 0.35947 0.36049 0.36136 Eigenvalues --- 0.36315 0.36416 0.36714 0.37639 0.39910 Eigenvalues --- 0.41101 0.41447 0.42213 0.42761 0.42959 Eigenvalues --- 0.43629 0.45175 0.45636 0.46158 0.46472 Eigenvalues --- 0.47079 0.47237 0.47373 0.47853 0.49229 Eigenvalues --- 0.49829 0.50789 0.52310 0.52487 0.53989 Eigenvalues --- 0.54252 0.54783 0.55369 0.57080 0.58196 Eigenvalues --- 0.60648 0.67927 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.65026341D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31550 0.05644 -0.44883 0.07688 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062239 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 0.00002 -0.00003 0.00006 0.00004 3.33862 R2 3.17034 0.00000 0.00004 0.00001 0.00005 3.17038 R3 2.54882 -0.00001 0.00002 -0.00003 -0.00001 2.54881 R4 2.60163 0.00002 -0.00003 0.00003 0.00001 2.60163 R5 1.82362 -0.00001 0.00002 -0.00001 0.00001 1.82363 R6 2.66056 0.00001 -0.00007 0.00004 -0.00004 2.66053 R7 2.56485 0.00000 -0.00001 0.00001 -0.00000 2.56484 R8 2.49020 -0.00002 -0.00000 -0.00003 -0.00003 2.49016 R9 2.55378 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48889 -0.00000 0.00001 -0.00001 -0.00000 2.48889 R11 2.53985 0.00001 0.00001 0.00002 0.00003 2.53988 R12 2.71936 -0.00001 -0.00001 -0.00002 -0.00003 2.71933 R13 2.53286 -0.00002 0.00002 -0.00003 -0.00002 2.53284 R14 2.51955 -0.00000 -0.00000 -0.00001 -0.00001 2.51954 R15 2.19012 0.00001 -0.00000 0.00000 -0.00000 2.19012 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92194 -0.00002 0.00008 -0.00008 -0.00001 2.92193 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05595 -0.00000 0.00001 -0.00001 -0.00000 2.05595 R21 2.94009 0.00000 0.00006 -0.00001 0.00006 2.94015 R22 2.78189 0.00002 -0.00002 0.00004 0.00002 2.78191 R23 2.63453 -0.00001 -0.00000 0.00000 0.00000 2.63453 R24 2.62775 0.00001 -0.00003 0.00001 -0.00003 2.62772 R25 2.61316 -0.00000 -0.00000 -0.00000 -0.00000 2.61315 R26 2.03951 -0.00000 -0.00000 -0.00001 -0.00001 2.03950 R27 2.63042 0.00001 -0.00001 0.00002 0.00001 2.63044 R28 2.61602 -0.00001 -0.00001 -0.00001 -0.00002 2.61600 R29 2.05227 -0.00000 -0.00000 -0.00001 -0.00001 2.05226 R30 2.58091 -0.00002 0.00002 -0.00003 -0.00000 2.58091 R31 2.60216 -0.00000 0.00001 -0.00001 0.00000 2.60216 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00001 2.04221 R33 2.65165 -0.00001 0.00001 -0.00002 -0.00002 2.65163 R34 2.03608 -0.00000 -0.00000 -0.00000 -0.00001 2.03608 R35 2.77335 0.00000 0.00002 0.00000 0.00002 2.77336 R36 2.64017 -0.00000 0.00001 -0.00001 -0.00000 2.64017 R37 2.64199 0.00000 0.00001 0.00000 0.00001 2.64201 R38 2.61225 0.00000 -0.00001 0.00000 -0.00001 2.61224 R39 2.04120 -0.00000 -0.00000 -0.00000 -0.00000 2.04120 R40 2.64062 0.00000 0.00000 0.00001 0.00001 2.64063 R41 2.04055 -0.00000 0.00000 -0.00000 0.00000 2.04055 R42 2.64222 0.00000 -0.00001 0.00000 -0.00000 2.64222 R43 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R44 2.61015 -0.00000 -0.00000 -0.00000 -0.00001 2.61014 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55287 -0.00001 0.00001 -0.00003 -0.00001 1.55286 A2 1.90672 0.00000 0.00000 0.00001 0.00001 1.90674 A3 1.78884 -0.00000 0.00001 -0.00001 -0.00000 1.78884 A4 1.78507 -0.00001 0.00001 -0.00003 -0.00002 1.78504 A5 1.91585 0.00000 -0.00001 0.00002 0.00001 1.91585 A6 2.10704 -0.00001 0.00001 -0.00004 -0.00003 2.10701 A7 2.25349 0.00001 -0.00002 0.00005 0.00003 2.25351 A8 1.95723 0.00000 0.00000 -0.00000 -0.00000 1.95723 A9 2.01039 0.00001 -0.00001 0.00003 0.00002 2.01041 A10 2.15086 -0.00000 0.00001 -0.00000 0.00001 2.15087 A11 2.12190 -0.00001 -0.00000 -0.00003 -0.00003 2.12188 A12 1.92450 0.00000 -0.00000 -0.00000 -0.00001 1.92450 A13 2.21958 -0.00000 -0.00001 0.00000 -0.00001 2.21957 A14 2.13910 -0.00000 0.00001 0.00000 0.00001 2.13911 A15 1.93027 -0.00001 0.00002 -0.00002 0.00000 1.93027 A16 1.87873 0.00000 0.00002 -0.00002 0.00000 1.87873 A17 1.91740 0.00000 0.00000 0.00003 0.00003 1.91743 A18 1.92789 0.00000 -0.00004 -0.00001 -0.00005 1.92784 A19 1.88807 0.00000 -0.00003 0.00002 -0.00001 1.88805 A20 1.92175 -0.00000 0.00003 0.00000 0.00003 1.92178 A21 1.83149 -0.00001 -0.00000 0.00001 0.00000 1.83149 A22 1.95216 0.00001 -0.00005 0.00006 0.00001 1.95217 A23 1.95693 -0.00001 0.00009 -0.00005 0.00004 1.95697 A24 1.91899 0.00000 -0.00007 0.00004 -0.00003 1.91896 A25 1.94960 0.00002 -0.00011 0.00013 0.00002 1.94962 A26 1.85642 -0.00001 0.00013 -0.00017 -0.00004 1.85638 A27 2.09245 0.00000 -0.00009 0.00007 -0.00002 2.09243 A28 2.12482 0.00000 0.00003 -0.00006 -0.00003 2.12478 A29 2.06276 -0.00000 0.00006 -0.00001 0.00004 2.06281 A30 2.06561 0.00000 -0.00003 0.00000 -0.00003 2.06559 A31 2.13949 -0.00001 -0.00001 -0.00001 -0.00001 2.13948 A32 2.07651 0.00000 0.00004 -0.00000 0.00004 2.07655 A33 2.06187 0.00000 -0.00000 0.00002 0.00002 2.06188 A34 2.08887 0.00000 -0.00003 -0.00000 -0.00003 2.08885 A35 2.13150 -0.00000 0.00003 -0.00001 0.00001 2.13151 A36 2.08547 0.00000 -0.00003 0.00001 -0.00002 2.08546 A37 2.05591 -0.00000 0.00005 -0.00003 0.00002 2.05593 A38 2.14092 0.00000 -0.00002 0.00002 -0.00000 2.14092 A39 2.05680 -0.00000 0.00004 -0.00001 0.00003 2.05683 A40 2.03540 -0.00000 0.00005 -0.00005 0.00001 2.03541 A41 2.08704 -0.00000 -0.00000 0.00002 0.00002 2.08706 A42 2.15980 0.00001 -0.00005 0.00002 -0.00003 2.15977 A43 2.22635 -0.00000 -0.00001 -0.00002 -0.00002 2.22632 A44 2.04288 -0.00000 0.00001 -0.00003 -0.00002 2.04286 A45 2.01392 0.00001 -0.00001 0.00005 0.00004 2.01396 A46 1.96820 -0.00000 -0.00000 0.00001 0.00000 1.96820 A47 2.19336 -0.00001 0.00001 -0.00004 -0.00004 2.19333 A48 2.12030 0.00001 -0.00001 0.00003 0.00003 2.12033 A49 1.95289 0.00000 -0.00002 0.00001 -0.00001 1.95288 A50 2.10049 -0.00000 -0.00002 -0.00001 -0.00002 2.10047 A51 2.22978 0.00000 0.00004 -0.00000 0.00004 2.22982 A52 1.99355 0.00000 0.00001 0.00001 0.00002 1.99358 A53 2.10103 -0.00000 -0.00002 -0.00001 -0.00003 2.10101 A54 2.18855 0.00000 0.00001 -0.00000 0.00000 2.18856 A55 2.12084 0.00001 0.00002 0.00002 0.00003 2.12087 A56 2.07887 -0.00000 -0.00000 -0.00001 -0.00001 2.07886 A57 2.08348 -0.00000 -0.00001 -0.00000 -0.00002 2.08346 A58 2.10338 0.00000 0.00001 0.00000 0.00001 2.10339 A59 2.10796 0.00000 0.00000 0.00000 0.00001 2.10796 A60 2.07184 -0.00000 -0.00001 -0.00000 -0.00002 2.07182 A61 2.08854 0.00000 0.00000 0.00001 0.00001 2.08855 A62 2.09994 -0.00000 0.00000 -0.00000 0.00000 2.09995 A63 2.09470 -0.00000 -0.00000 -0.00001 -0.00001 2.09469 A64 2.09887 -0.00000 -0.00001 -0.00001 -0.00002 2.09886 A65 2.09154 -0.00000 0.00001 -0.00000 0.00000 2.09154 A66 2.09277 0.00000 -0.00000 0.00001 0.00001 2.09279 A67 2.08774 0.00000 0.00001 0.00000 0.00001 2.08775 A68 2.09403 -0.00000 -0.00001 -0.00000 -0.00001 2.09402 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10436 0.00000 0.00000 0.00001 0.00001 2.10436 A71 2.07940 -0.00000 -0.00000 -0.00001 -0.00002 2.07938 A72 2.09943 0.00000 0.00000 0.00001 0.00001 2.09944 A73 3.14193 -0.00000 0.00001 -0.00003 -0.00003 3.14190 A74 3.14142 -0.00001 0.00014 -0.00025 -0.00011 3.14132 D1 -0.00586 0.00001 -0.00002 0.00017 0.00014 -0.00572 D2 3.08090 0.00000 -0.00002 0.00004 0.00002 3.08092 D3 0.00204 -0.00001 0.00004 -0.00017 -0.00013 0.00191 D4 3.13684 -0.00000 0.00011 -0.00003 0.00008 3.13692 D5 -2.84874 0.00000 -0.00062 -0.00002 -0.00064 -2.84938 D6 -0.76879 0.00000 -0.00073 0.00006 -0.00067 -0.76946 D7 1.31492 -0.00001 -0.00054 -0.00016 -0.00069 1.31423 D8 0.00337 -0.00001 -0.00001 -0.00014 -0.00014 0.00323 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01150 0.00001 -0.00003 0.00013 0.00010 -0.01140 D11 3.13327 0.00000 0.00002 0.00003 0.00004 3.13332 D12 -0.01281 -0.00000 -0.00005 0.00000 -0.00004 -0.01286 D13 -3.04016 -0.00001 0.00012 -0.00020 -0.00008 -3.04024 D14 0.00583 0.00001 0.00003 0.00009 0.00012 0.00595 D15 -3.12774 -0.00000 0.00003 -0.00005 -0.00002 -3.12776 D16 0.01610 -0.00000 0.00005 -0.00009 -0.00004 0.01606 D17 -3.12850 0.00000 0.00001 0.00001 0.00002 -3.12848 D18 3.03105 0.00000 -0.00014 0.00013 -0.00000 3.03104 D19 -0.11355 0.00000 -0.00018 0.00023 0.00005 -0.11350 D20 1.75872 0.00000 -0.00005 0.00011 0.00006 1.75878 D21 -0.34887 0.00000 -0.00003 0.00015 0.00012 -0.34875 D22 -2.44148 0.00000 -0.00007 0.00014 0.00006 -2.44142 D23 -1.24416 -0.00000 0.00015 -0.00013 0.00002 -1.24414 D24 2.93144 0.00000 0.00018 -0.00010 0.00008 2.93152 D25 0.83883 -0.00000 0.00013 -0.00011 0.00002 0.83885 D26 0.00819 -0.00000 -0.00001 -0.00012 -0.00012 0.00807 D27 -3.08117 0.00000 -0.00000 0.00000 -0.00000 -3.08117 D28 -0.00672 -0.00000 0.00004 -0.00001 0.00002 -0.00669 D29 -3.13874 0.00000 -0.00001 0.00004 0.00002 -3.13871 D30 1.21151 0.00000 0.00005 0.00002 0.00007 1.21157 D31 -0.89055 -0.00000 0.00014 -0.00007 0.00007 -0.89048 D32 -2.94735 0.00000 0.00009 0.00004 0.00013 -2.94722 D33 -2.99360 0.00000 0.00006 -0.00002 0.00003 -2.99357 D34 1.18752 -0.00000 0.00015 -0.00011 0.00004 1.18756 D35 -0.86928 0.00000 0.00010 -0.00000 0.00010 -0.86918 D36 -0.88910 0.00000 0.00005 -0.00001 0.00004 -0.88907 D37 -2.99116 -0.00000 0.00014 -0.00010 0.00004 -2.99112 D38 1.23523 0.00000 0.00009 0.00001 0.00010 1.23532 D39 -0.06913 -0.00000 -0.00003 0.00014 0.00011 -0.06903 D40 -3.12387 0.00000 -0.00000 0.00023 0.00023 -3.12364 D41 1.95835 -0.00000 -0.00011 0.00021 0.00010 1.95845 D42 -1.09638 -0.00000 -0.00008 0.00030 0.00022 -1.09616 D43 -2.21114 0.00001 -0.00020 0.00028 0.00008 -2.21106 D44 1.01731 0.00001 -0.00017 0.00037 0.00020 1.01751 D45 0.10479 0.00000 0.00029 -0.00011 0.00018 0.10497 D46 -3.02690 0.00000 0.00022 -0.00000 0.00022 -3.02668 D47 -1.94544 0.00000 0.00031 -0.00018 0.00013 -1.94530 D48 1.20605 0.00000 0.00024 -0.00007 0.00017 1.20623 D49 2.24379 -0.00000 0.00038 -0.00019 0.00019 2.24398 D50 -0.88790 -0.00000 0.00030 -0.00008 0.00023 -0.88768 D51 -3.08643 0.00000 0.00010 0.00006 0.00016 -3.08626 D52 -0.00575 0.00000 0.00011 -0.00003 0.00008 -0.00567 D53 -0.02863 0.00000 0.00007 -0.00003 0.00004 -0.02859 D54 3.05205 -0.00000 0.00007 -0.00012 -0.00005 3.05201 D55 0.04053 0.00000 -0.00023 0.00003 -0.00020 0.04032 D56 3.13514 -0.00000 -0.00021 -0.00008 -0.00029 3.13485 D57 -3.01563 0.00000 -0.00019 0.00011 -0.00008 -3.01571 D58 0.07898 -0.00000 -0.00017 0.00000 -0.00017 0.07881 D59 3.13607 0.00000 0.00004 0.00000 0.00005 3.13612 D60 -0.05247 0.00000 0.00008 0.00001 0.00009 -0.05238 D61 0.05314 0.00000 0.00004 0.00009 0.00013 0.05327 D62 -3.13539 0.00000 0.00007 0.00010 0.00017 -3.13522 D63 -3.10143 -0.00000 -0.00011 0.00005 -0.00006 -3.10149 D64 0.08418 -0.00000 -0.00014 0.00004 -0.00011 0.08407 D65 0.08781 0.00000 -0.00014 0.00003 -0.00011 0.08770 D66 -3.00977 0.00000 -0.00018 0.00003 -0.00015 -3.00992 D67 -0.03847 -0.00000 0.00005 -0.00006 -0.00002 -0.03848 D68 3.05687 -0.00000 0.00009 -0.00005 0.00003 3.05691 D69 3.04875 -0.00000 0.00013 -0.00007 0.00006 3.04882 D70 -0.04455 0.00000 0.00011 0.00004 0.00016 -0.04439 D71 0.08558 0.00001 -0.00000 0.00027 0.00026 0.08584 D72 -3.11530 0.00000 -0.00001 0.00013 0.00013 -3.11518 D73 -3.06577 0.00001 0.00007 0.00015 0.00022 -3.06555 D74 0.01653 0.00000 0.00006 0.00002 0.00008 0.01662 D75 0.00217 0.00001 -0.00006 0.00014 0.00009 0.00226 D76 3.13363 0.00000 0.00000 0.00009 0.00009 3.13372 D77 -3.13201 -0.00000 -0.00013 -0.00001 -0.00014 -3.13215 D78 -0.00055 -0.00000 -0.00007 -0.00006 -0.00013 -0.00068 D79 -3.08075 -0.00001 -0.00102 -0.00018 -0.00120 -3.08194 D80 0.06168 -0.00001 -0.00099 -0.00017 -0.00116 0.06052 D81 0.07156 -0.00001 -0.00108 -0.00012 -0.00120 0.07036 D82 -3.06920 -0.00000 -0.00105 -0.00011 -0.00116 -3.07037 D83 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D84 0.00819 -0.00000 -0.00007 -0.00000 -0.00007 0.00812 D85 0.00225 -0.00000 -0.00003 -0.00000 -0.00003 0.00222 D86 -3.13423 -0.00000 -0.00010 -0.00001 -0.00011 -3.13434 D87 3.13869 -0.00000 -0.00000 -0.00001 -0.00001 3.13868 D88 -0.00143 -0.00000 -0.00001 -0.00001 -0.00002 -0.00146 D89 -0.00209 0.00000 0.00003 0.00000 0.00003 -0.00206 D90 3.14097 0.00000 0.00001 -0.00000 0.00001 3.14098 D91 -0.00072 -0.00000 0.00001 -0.00000 0.00001 -0.00071 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D93 3.13586 0.00000 0.00009 0.00001 0.00009 3.13595 D94 -0.00426 0.00000 0.00006 0.00001 0.00007 -0.00420 D95 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14099 0.00000 -0.00001 0.00001 -0.00000 3.14099 D97 3.13914 0.00000 0.00003 0.00001 0.00004 3.13918 D98 -0.00207 0.00000 0.00001 0.00001 0.00003 -0.00205 D99 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00001 -0.00001 0.00000 -3.14083 D102 -0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00002 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00001 0.00001 3.14052 D105 -3.14039 -0.00000 -0.00002 -0.00001 -0.00002 -3.14041 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003628 0.000006 NO RMS Displacement 0.000622 0.000004 NO Predicted change in Energy=-3.171155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230696 5.343598 7.761723 2 9 0 -0.192508 7.366226 1.410248 3 9 0 2.992438 10.101000 4.849843 4 8 0 2.753853 5.899179 5.089336 5 1 0 1.810502 5.708744 5.017939 6 7 0 4.876934 6.223574 1.533767 7 7 0 4.822333 8.231400 2.565283 8 7 0 4.703250 7.229602 3.464454 9 7 0 1.900248 7.716589 8.766926 10 7 0 -0.129398 9.169825 15.926770 11 6 0 4.927498 7.575746 1.427865 12 6 0 4.726120 6.044650 2.830561 13 6 0 4.437064 7.513068 4.849927 14 6 0 2.941146 7.292063 5.172694 15 6 0 2.057828 8.057611 4.145861 16 6 0 1.277332 7.347153 3.234993 17 6 0 0.556075 8.058137 2.293460 18 6 0 0.539660 9.449806 2.269754 19 6 0 1.345785 10.155807 3.146158 20 6 0 2.096758 9.443333 4.037066 21 6 0 2.586719 7.820721 6.500118 22 6 0 2.229986 7.104701 7.620922 23 6 0 1.792672 5.502461 9.373417 24 6 0 1.659249 6.847801 9.749154 25 6 0 1.278422 7.323779 11.084170 26 6 0 1.089096 6.438808 12.148559 27 6 0 0.726890 6.909498 13.396805 28 6 0 0.549984 8.281516 13.594000 29 6 0 0.739035 9.175505 12.535697 30 6 0 1.100710 8.694813 11.292351 31 6 0 0.175099 8.771692 14.881802 32 1 0 5.051975 8.090284 0.489585 33 1 0 4.633696 5.107567 3.351111 34 1 0 1.258742 6.268543 3.202656 35 1 0 -0.145908 9.936553 1.582374 36 1 0 2.595569 8.894737 6.619733 37 1 0 1.642364 4.628509 9.985383 38 1 0 1.226834 5.375856 12.014783 39 1 0 0.582053 6.222725 14.217392 40 1 0 0.601424 10.235054 12.693197 41 1 0 1.248550 9.375360 10.467316 42 1 0 4.715787 8.543590 5.033644 43 1 0 5.022438 6.848818 5.482201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092544 0.000000 3 F 5.629580 5.427125 0.000000 4 O 2.779211 4.936493 4.215399 0.000000 5 H 2.799687 4.446879 4.551609 0.965026 0.000000 6 N 6.823809 5.198091 5.438945 4.153887 4.669851 7 N 6.485289 5.218358 3.473203 4.011073 4.631462 8 N 5.304438 5.311015 3.618163 2.865383 3.618607 9 N 2.598213 7.656573 4.714004 4.190023 4.253751 10 N 9.320839 14.628273 11.546050 11.681620 11.607966 11 C 7.236919 5.124322 4.672398 4.576241 5.107837 12 C 5.570905 5.287415 4.851508 3.002177 3.660367 13 C 4.248908 5.769393 2.963839 2.344174 3.191025 14 C 3.317277 4.897069 2.827895 1.407890 1.951718 15 C 4.524402 3.609100 2.354681 2.456304 2.517711 16 C 5.041272 2.343179 3.623949 2.777649 2.479426 17 C 6.330480 1.348770 4.079736 4.160319 3.809990 18 C 7.062738 2.369836 3.618982 5.045756 4.812806 19 C 6.726356 3.627877 2.370023 4.886459 4.847256 20 C 5.540653 4.056512 1.376726 3.755007 3.871848 21 C 2.802595 5.816997 2.843886 2.389679 2.694404 22 C 1.766722 6.671533 4.151870 2.852481 2.983317 23 C 1.677695 8.415856 6.561153 4.408470 4.360397 24 C 2.557158 8.557753 6.030253 4.879748 4.868749 25 C 3.983289 9.785204 7.036877 6.335962 6.300048 26 C 4.663375 10.854213 8.384844 7.272912 7.204107 27 C 6.038843 12.030439 9.400477 8.610654 8.533547 28 C 6.743264 12.240624 9.259395 9.102850 9.041951 29 C 6.300745 11.310034 8.062674 8.381055 8.347643 30 C 4.997283 10.054527 6.860168 7.001845 6.984887 31 C 8.165343 13.549658 10.504506 10.525858 10.457149 32 H 8.269697 5.373684 5.224607 5.589277 6.056804 33 H 5.028282 5.671044 5.465739 2.679904 3.333190 34 H 4.752401 2.554165 4.517373 2.435437 1.978148 35 H 8.057782 2.576505 4.533499 6.083403 5.788352 36 H 3.748047 6.103151 2.178322 3.367571 3.651386 37 H 2.408766 9.186664 7.625263 5.178927 5.086323 38 H 4.370045 10.882659 8.762460 7.111081 7.029033 39 H 6.720606 12.881401 10.421226 9.388440 9.295332 40 H 7.134444 11.668995 8.200800 9.013959 8.992159 41 H 4.953781 9.388490 5.926526 6.578179 6.592084 42 H 4.884470 6.213416 2.330073 3.293204 4.059221 43 H 3.905859 6.636579 3.885546 2.490509 3.439744 6 7 8 9 10 6 N 0.000000 7 N 2.257957 0.000000 8 N 2.183990 1.351402 0.000000 9 N 7.962935 6.874881 6.017490 0.000000 10 N 15.521027 14.280393 13.506601 7.582528 0.000000 11 C 1.357255 1.317066 2.077931 7.940145 15.437990 12 C 1.317737 2.204881 1.344044 6.783905 14.312703 13 C 3.585135 2.425702 1.439007 4.671160 12.095201 14 C 4.258020 3.349599 2.454994 3.765925 11.340387 15 C 4.258413 3.189187 2.854500 4.636310 12.033736 16 C 4.136874 3.714489 3.435605 5.579140 12.898924 17 C 4.755268 4.278418 4.388252 6.620365 13.695725 18 C 5.455473 4.462413 4.867452 6.860648 13.676262 19 C 5.525511 4.015861 4.465037 6.152256 12.903192 20 C 4.935862 3.326212 3.467317 5.039032 12.099407 21 C 5.697421 4.544178 3.747583 2.370760 9.902482 22 C 6.695982 5.792167 4.838271 1.340320 8.877981 23 C 8.455341 7.935783 6.809576 2.298209 7.751796 24 C 8.845097 7.970411 6.993509 1.333284 6.837689 25 C 10.264986 9.271166 8.354543 2.431170 5.370346 26 C 11.272438 10.439810 9.439340 3.704879 4.818512 27 C 12.586701 11.655126 10.703528 4.843960 3.499004 28 C 12.977166 11.827429 10.998357 5.044105 2.586981 29 C 12.119346 10.815443 10.089053 4.204817 3.500512 30 C 10.751597 9.498786 8.740772 2.823819 4.818366 31 C 14.379506 13.175179 12.378935 6.440581 1.158960 32 H 2.146057 2.093124 3.116444 8.864954 16.319274 33 H 2.146480 3.226677 2.126199 6.603771 14.047641 34 H 3.984787 4.118037 3.585639 5.785281 13.124308 35 H 6.246401 5.343882 5.863800 7.793125 14.364883 36 H 6.181164 4.673014 4.143763 2.545966 9.701652 37 H 9.188933 8.840301 7.658801 3.329772 7.685231 38 H 11.130748 10.505941 9.414349 4.059691 5.615800 39 H 13.391055 12.561306 11.559574 5.803176 3.480450 40 H 12.605746 11.153714 10.536954 4.842026 3.482070 41 H 10.144320 8.747726 8.098105 2.463241 5.634414 42 H 4.202092 2.490305 2.046723 4.748535 11.938517 43 H 4.000279 3.234190 2.078023 4.614165 11.875080 11 12 13 14 15 11 C 0.000000 12 C 2.086232 0.000000 13 C 3.457595 2.513492 0.000000 14 C 4.248508 3.198087 1.546219 0.000000 15 C 3.981796 3.591908 2.540275 1.555860 0.000000 16 C 4.079421 3.708667 3.552386 2.554603 1.394133 17 C 4.482331 4.661747 4.679177 3.816467 2.384670 18 C 4.844997 5.425498 5.059447 4.341664 2.786183 19 C 4.736867 5.331780 4.409411 3.853965 2.430810 20 C 4.278890 4.463210 3.140653 2.574996 1.390531 21 C 5.591692 4.604033 2.498311 1.472125 2.424535 22 C 6.771442 5.504721 3.566003 2.556301 3.607455 23 C 8.789622 7.190832 5.612247 4.708263 5.824641 24 C 8.969683 7.610367 5.671090 4.773323 5.746251 25 C 10.325865 9.035755 6.991326 6.140945 7.020407 26 C 11.443743 10.010415 8.101417 7.267794 8.222052 27 C 12.702147 11.330813 9.336960 8.525567 9.416450 28 C 12.948961 11.759903 9.599934 8.809941 9.570322 29 C 11.978580 10.949373 8.689659 7.912677 8.566111 30 C 10.639770 9.579606 7.350687 6.542561 7.238399 31 C 14.318659 13.167420 10.972101 10.203288 10.923141 32 H 1.077317 3.125854 4.441157 5.198487 4.725921 33 H 3.142786 1.075937 2.841047 3.309821 3.996184 34 H 4.280004 3.494466 3.789997 2.785521 2.174612 35 H 5.597923 6.359366 6.128117 5.423433 3.867602 36 H 5.842356 5.198083 2.903847 2.186757 2.666456 37 H 9.628574 7.918743 6.519505 5.651843 6.784643 38 H 11.428791 9.851001 8.136855 7.309234 8.354777 39 H 13.575182 12.118784 10.211538 9.408260 10.343136 40 H 12.356963 11.482343 9.145394 8.407940 8.939761 41 H 9.923959 9.028131 6.722337 5.936163 6.507856 42 H 3.739410 3.331423 1.083243 2.176007 2.844130 43 H 4.120083 2.786698 1.087962 2.150358 3.469279 16 17 18 19 20 16 C 0.000000 17 C 1.382821 0.000000 18 C 2.428373 1.391967 0.000000 19 C 2.810892 2.398115 1.384327 0.000000 20 C 2.389300 2.707884 2.355417 1.365758 0.000000 21 C 3.549621 4.677163 4.973967 4.271017 2.989909 22 C 4.494743 5.665057 6.082082 5.487675 4.281469 23 C 6.430297 7.628004 8.222749 7.786661 6.640752 24 C 6.544426 7.633432 7.997834 7.391936 6.289368 25 C 7.849212 8.850856 9.097236 8.428342 7.404314 26 C 8.961707 10.001466 10.342088 9.742956 8.708552 27 C 10.186117 11.163908 11.414881 10.770205 9.792935 28 C 10.426462 11.302750 11.384356 10.644420 9.750760 29 C 9.493984 10.304630 10.271542 9.460051 8.610567 30 C 8.171194 9.037811 9.071497 8.279796 7.361491 31 C 11.785262 12.614304 12.635525 11.874831 11.034136 32 H 4.726249 4.844390 5.037686 5.005957 4.811306 33 H 4.036633 5.143101 6.065105 6.028026 5.070055 34 H 1.079254 2.126740 3.392317 3.888649 3.387891 35 H 3.385522 2.127645 1.086011 2.172244 3.361300 36 H 3.948320 4.855520 4.843262 3.901023 2.686995 37 H 7.286429 8.491647 9.164704 8.798522 7.666257 38 H 8.998516 10.106863 10.584653 10.075445 8.996950 39 H 11.061684 12.064393 12.375860 11.773897 10.784512 40 H 9.912339 10.625232 10.453162 9.576341 8.819946 41 H 7.511389 8.308221 8.228493 7.363281 6.486308 42 H 4.060736 5.004745 5.089238 4.185541 2.943130 43 H 4.395919 5.619513 6.097561 5.469099 4.168876 21 22 23 24 25 21 C 0.000000 22 C 1.377006 0.000000 23 C 3.776333 2.414468 0.000000 24 C 3.516107 2.218357 1.403182 0.000000 25 C 4.792925 3.598271 2.551143 1.467601 0.000000 26 C 6.004785 4.716412 3.012172 2.499899 1.397119 27 C 7.200944 5.971451 4.393552 3.765430 2.413317 28 C 7.394849 6.315454 5.203916 4.250747 2.783366 29 C 6.455818 5.537705 4.959981 3.745640 2.413868 30 C 5.092912 4.157295 3.788433 2.470805 1.398089 31 C 8.773419 7.727987 6.606566 5.678744 4.211387 32 H 6.502050 7.732462 9.810319 9.939516 11.272642 33 H 4.633311 5.291281 6.670497 7.267097 8.716058 34 H 3.878922 4.600386 6.241014 6.584268 7.951866 35 H 6.010675 7.080136 9.171675 8.916013 9.956879 36 H 1.080692 2.083329 4.442404 3.854857 4.912635 37 H 4.819658 3.473831 1.077445 2.231893 2.933303 38 H 6.183703 4.827135 2.704259 2.736179 2.159423 39 H 8.131949 6.856164 5.044648 4.638558 3.393277 40 H 6.937191 6.178939 5.902325 4.610842 3.394527 41 H 4.466123 3.771083 4.061038 2.659508 2.142518 42 H 2.684402 3.865698 6.052000 5.869767 7.064863 43 H 2.813090 3.526669 5.233128 5.433040 6.754651 26 27 28 29 30 26 C 0.000000 27 C 1.382339 0.000000 28 C 2.403229 1.397359 0.000000 29 C 2.786023 2.424137 1.398200 0.000000 30 C 2.413045 2.784927 2.402437 1.381225 0.000000 31 C 3.707877 2.444883 1.428021 2.446487 3.707671 32 H 12.424309 13.663709 13.857496 12.840870 11.518580 33 H 9.577656 10.928224 11.474643 10.773724 9.402851 34 H 8.949132 10.228117 10.608225 9.789085 8.447184 35 H 11.198381 12.227250 12.145064 11.015335 9.868112 36 H 6.234498 7.304919 7.293892 6.206785 4.909982 37 H 2.874477 4.204617 5.249750 5.291056 4.305390 38 H 1.080155 2.124144 3.375635 3.866087 3.399013 39 H 2.140994 1.079814 2.151340 3.401713 3.864724 40 H 3.865997 3.401489 2.151838 1.079994 2.141028 41 H 3.387526 3.864519 3.385357 2.139566 1.079667 42 H 8.258633 9.408721 9.523776 8.514380 7.229319 43 H 7.751104 9.005353 9.373193 8.573961 7.248826 31 32 33 34 35 31 C 0.000000 32 H 15.211316 0.000000 33 H 12.894252 4.154502 0.000000 34 H 11.993435 5.006806 3.572145 0.000000 35 H 13.354203 5.623245 7.020838 4.248841 0.000000 36 H 8.610203 6.652803 5.401899 4.512252 5.828900 37 H 6.579799 10.666748 7.293225 6.988725 10.098704 38 H 4.567017 12.443071 9.313319 8.857285 11.468197 39 H 2.665387 14.557495 11.650556 11.035598 13.189622 40 H 2.667053 13.165697 11.394073 10.307068 11.139928 41 H 4.583055 10.755119 8.961788 7.901120 9.011196 42 H 10.846939 4.578971 3.826736 4.525430 6.122719 43 H 10.749262 5.144737 2.779320 4.438294 7.173184 36 37 38 39 40 36 H 0.000000 37 H 5.516965 0.000000 38 H 6.585023 2.202193 0.000000 39 H 8.301706 4.644963 2.446307 0.000000 40 H 6.531464 6.312619 4.946028 4.292125 0.000000 41 H 4.104797 4.787478 4.288491 4.944329 2.472325 42 H 2.671012 7.020934 8.422805 10.335154 8.857640 43 H 3.371862 6.052547 7.697458 9.818991 9.111005 41 42 43 41 H 0.000000 42 H 6.499106 0.000000 43 H 6.743665 1.779745 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356878 0.0584219 0.0556207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0997224665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0645290836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001160 -0.000579 0.000294 Rot= 1.000000 0.000009 -0.000002 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2627 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3456 1203. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591470 A.U. after 7 cycles NFock= 7 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 -0.000002529 -0.000014370 0.000007572 2 9 0.000003668 0.000006381 0.000007748 3 9 0.000011048 0.000011166 0.000007032 4 8 -0.000015130 -0.000019821 0.000001236 5 1 0.000008466 0.000001813 -0.000003454 6 7 -0.000002214 -0.000005899 0.000001905 7 7 -0.000001652 -0.000006298 -0.000001339 8 7 -0.000015872 -0.000005596 -0.000002387 9 7 0.000000820 -0.000013512 -0.000022830 10 7 0.000000069 0.000000643 0.000007273 11 6 0.000003143 0.000007431 -0.000000821 12 6 0.000003964 0.000002413 -0.000009884 13 6 -0.000010975 -0.000011627 0.000004689 14 6 0.000043498 0.000036352 -0.000018250 15 6 -0.000003670 -0.000024879 0.000015735 16 6 -0.000003893 0.000016642 -0.000000007 17 6 -0.000008894 -0.000016105 -0.000016572 18 6 0.000009098 0.000015212 0.000009122 19 6 0.000010508 -0.000001529 0.000013416 20 6 -0.000028326 0.000010665 -0.000028742 21 6 -0.000017586 -0.000005682 0.000009612 22 6 -0.000007066 0.000030653 0.000012511 23 6 0.000004962 0.000012945 -0.000004678 24 6 -0.000002964 -0.000012277 0.000008818 25 6 0.000001763 -0.000002547 0.000003710 26 6 0.000000901 -0.000003223 -0.000008199 27 6 0.000000094 -0.000001109 0.000007235 28 6 -0.000001101 0.000000187 0.000006648 29 6 0.000002120 0.000004796 -0.000001737 30 6 0.000005714 -0.000000564 0.000002716 31 6 0.000010244 -0.000004486 -0.000009982 32 1 -0.000002734 -0.000000420 -0.000000032 33 1 -0.000005047 0.000002259 -0.000000067 34 1 0.000000860 0.000000761 0.000005877 35 1 -0.000003616 -0.000002087 0.000002876 36 1 0.000003013 -0.000002863 -0.000002518 37 1 0.000001176 -0.000001705 -0.000001878 38 1 -0.000001845 0.000001706 0.000001581 39 1 0.000001775 0.000000081 -0.000001890 40 1 0.000003918 -0.000002517 0.000000535 41 1 0.000001888 -0.000000762 0.000001246 42 1 0.000003036 -0.000005535 -0.000002371 43 1 -0.000000631 0.000003304 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043498 RMS 0.000010235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019105 RMS 0.000005013 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.11D-08 DEPred=-3.17D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.85D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00122 0.00475 0.00639 0.01119 0.01250 Eigenvalues --- 0.01292 0.01534 0.01614 0.01670 0.01838 Eigenvalues --- 0.01850 0.01898 0.02067 0.02080 0.02118 Eigenvalues --- 0.02125 0.02168 0.02182 0.02189 0.02223 Eigenvalues --- 0.02225 0.02227 0.02250 0.02256 0.02259 Eigenvalues --- 0.02280 0.02318 0.02359 0.02446 0.02475 Eigenvalues --- 0.02543 0.02549 0.02575 0.03857 0.05028 Eigenvalues --- 0.05453 0.05582 0.06137 0.06322 0.07647 Eigenvalues --- 0.08029 0.08345 0.09352 0.12072 0.12795 Eigenvalues --- 0.15829 0.15895 0.15968 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16029 0.16083 0.16140 Eigenvalues --- 0.16235 0.17678 0.19816 0.22030 0.22109 Eigenvalues --- 0.22998 0.23142 0.23591 0.23752 0.23811 Eigenvalues --- 0.24022 0.24407 0.24814 0.24994 0.25030 Eigenvalues --- 0.25143 0.25275 0.25789 0.25877 0.26851 Eigenvalues --- 0.28085 0.28642 0.32620 0.33767 0.34872 Eigenvalues --- 0.35162 0.35182 0.35491 0.35747 0.35812 Eigenvalues --- 0.35879 0.35947 0.35994 0.36062 0.36127 Eigenvalues --- 0.36319 0.36422 0.36760 0.37391 0.40283 Eigenvalues --- 0.41060 0.41354 0.42226 0.42957 0.43246 Eigenvalues --- 0.43870 0.45234 0.45579 0.46189 0.46499 Eigenvalues --- 0.47206 0.47274 0.47448 0.48051 0.49384 Eigenvalues --- 0.50257 0.50762 0.52401 0.52486 0.54055 Eigenvalues --- 0.54354 0.54536 0.55848 0.56751 0.57668 Eigenvalues --- 0.61234 0.69231 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.73928420D-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: 1.67424 -0.43828 -0.23596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071498 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 0.00001 0.00002 0.00004 0.00005 3.33867 R2 3.17038 -0.00001 0.00005 -0.00002 0.00003 3.17042 R3 2.54881 -0.00001 -0.00000 -0.00002 -0.00002 2.54879 R4 2.60163 0.00002 -0.00000 0.00003 0.00003 2.60166 R5 1.82363 -0.00001 0.00001 -0.00001 0.00000 1.82364 R6 2.66053 0.00002 -0.00005 0.00006 0.00000 2.66053 R7 2.56484 0.00000 -0.00001 0.00001 -0.00000 2.56484 R8 2.49016 -0.00000 -0.00003 -0.00000 -0.00003 2.49014 R9 2.55378 -0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48889 -0.00000 -0.00000 -0.00000 -0.00000 2.48889 R11 2.53988 -0.00000 0.00003 -0.00000 0.00002 2.53990 R12 2.71933 0.00000 -0.00003 0.00002 -0.00001 2.71932 R13 2.53284 -0.00002 -0.00001 -0.00002 -0.00003 2.53281 R14 2.51954 0.00001 -0.00001 0.00001 0.00000 2.51955 R15 2.19012 0.00001 -0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 -0.00000 -0.00000 -0.00000 2.03583 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92193 -0.00002 0.00002 -0.00005 -0.00003 2.92191 R19 2.04703 -0.00000 -0.00000 -0.00000 -0.00001 2.04702 R20 2.05595 -0.00000 0.00000 -0.00001 -0.00000 2.05595 R21 2.94015 -0.00000 0.00007 -0.00003 0.00004 2.94018 R22 2.78191 0.00001 0.00001 0.00002 0.00003 2.78195 R23 2.63453 -0.00001 0.00000 -0.00001 -0.00001 2.63452 R24 2.62772 0.00002 -0.00003 0.00003 0.00000 2.62773 R25 2.61315 -0.00000 -0.00000 -0.00000 -0.00001 2.61315 R26 2.03950 0.00000 -0.00001 0.00001 -0.00000 2.03949 R27 2.63044 0.00001 0.00001 0.00002 0.00002 2.63046 R28 2.61600 -0.00000 -0.00002 0.00000 -0.00002 2.61598 R29 2.05226 -0.00000 -0.00001 0.00000 -0.00001 2.05226 R30 2.58091 -0.00002 0.00001 -0.00003 -0.00002 2.58089 R31 2.60216 0.00000 0.00001 -0.00000 0.00000 2.60217 R32 2.04221 -0.00000 -0.00001 -0.00000 -0.00001 2.04220 R33 2.65163 -0.00001 -0.00001 -0.00001 -0.00002 2.65161 R34 2.03608 0.00000 -0.00001 0.00000 -0.00000 2.03607 R35 2.77336 0.00000 0.00002 0.00000 0.00002 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64201 0.00000 0.00001 0.00000 0.00002 2.64202 R38 2.61224 0.00000 -0.00001 0.00000 -0.00001 2.61223 R39 2.04120 -0.00000 -0.00000 -0.00000 -0.00001 2.04119 R40 2.64063 0.00000 0.00001 -0.00000 0.00001 2.64063 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 -0.00000 0.00001 0.00000 2.64222 R43 2.69857 -0.00001 -0.00001 -0.00001 -0.00001 2.69855 R44 2.61014 -0.00000 -0.00001 -0.00000 -0.00001 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55286 -0.00000 -0.00001 -0.00001 -0.00001 1.55285 A2 1.90674 0.00000 0.00001 0.00001 0.00002 1.90675 A3 1.78884 -0.00000 0.00000 -0.00001 -0.00001 1.78884 A4 1.78504 0.00000 -0.00002 0.00001 -0.00001 1.78504 A5 1.91585 -0.00000 0.00001 -0.00001 -0.00001 1.91584 A6 2.10701 -0.00000 -0.00002 -0.00000 -0.00002 2.10698 A7 2.25351 0.00001 0.00001 0.00004 0.00005 2.25356 A8 1.95723 0.00001 -0.00000 0.00002 0.00002 1.95725 A9 2.01041 -0.00000 0.00002 -0.00000 0.00001 2.01042 A10 2.15087 0.00000 0.00001 -0.00000 0.00000 2.15087 A11 2.12188 0.00000 -0.00002 0.00001 -0.00002 2.12186 A12 1.92450 0.00000 -0.00001 0.00002 0.00001 1.92451 A13 2.21957 0.00000 -0.00001 0.00001 -0.00000 2.21957 A14 2.13911 -0.00000 0.00002 -0.00002 -0.00001 2.13910 A15 1.93027 -0.00000 0.00001 -0.00000 0.00001 1.93028 A16 1.87873 -0.00000 0.00001 -0.00001 -0.00000 1.87873 A17 1.91743 0.00000 0.00002 -0.00000 0.00002 1.91745 A18 1.92784 0.00000 -0.00005 0.00003 -0.00002 1.92782 A19 1.88805 0.00000 -0.00002 0.00001 -0.00001 1.88805 A20 1.92178 -0.00000 0.00003 -0.00003 0.00001 1.92179 A21 1.83149 -0.00001 -0.00000 -0.00002 -0.00002 1.83147 A22 1.95217 0.00000 -0.00001 -0.00002 -0.00003 1.95214 A23 1.95697 -0.00000 0.00006 -0.00005 0.00001 1.95698 A24 1.91896 0.00001 -0.00004 0.00008 0.00003 1.91899 A25 1.94962 0.00002 -0.00002 0.00011 0.00009 1.94970 A26 1.85638 -0.00001 0.00002 -0.00009 -0.00007 1.85631 A27 2.09243 -0.00001 -0.00005 0.00001 -0.00003 2.09240 A28 2.12478 0.00001 -0.00001 0.00002 0.00001 2.12480 A29 2.06281 -0.00001 0.00005 -0.00003 0.00002 2.06282 A30 2.06559 0.00001 -0.00003 0.00002 -0.00001 2.06558 A31 2.13948 -0.00001 -0.00001 -0.00003 -0.00004 2.13944 A32 2.07655 0.00000 0.00004 0.00000 0.00004 2.07659 A33 2.06188 0.00000 0.00001 0.00000 0.00001 2.06190 A34 2.08885 0.00001 -0.00003 0.00002 -0.00001 2.08883 A35 2.13151 -0.00001 0.00002 -0.00002 -0.00000 2.13151 A36 2.08546 0.00000 -0.00002 0.00002 -0.00001 2.08545 A37 2.05593 -0.00001 0.00003 -0.00003 -0.00000 2.05592 A38 2.14092 0.00000 -0.00001 0.00001 0.00001 2.14093 A39 2.05683 -0.00000 0.00004 -0.00002 0.00002 2.05685 A40 2.03541 0.00000 0.00003 -0.00001 0.00002 2.03543 A41 2.08706 -0.00001 0.00001 -0.00002 -0.00001 2.08705 A42 2.15977 0.00001 -0.00004 0.00003 -0.00001 2.15976 A43 2.22632 0.00001 -0.00002 0.00001 -0.00001 2.22632 A44 2.04286 -0.00001 -0.00001 -0.00002 -0.00003 2.04283 A45 2.01396 -0.00000 0.00003 0.00000 0.00003 2.01400 A46 1.96820 -0.00001 0.00000 -0.00001 -0.00001 1.96819 A47 2.19333 -0.00000 -0.00002 -0.00001 -0.00003 2.19330 A48 2.12033 0.00001 0.00002 0.00002 0.00004 2.12037 A49 1.95288 0.00000 -0.00002 0.00002 0.00000 1.95288 A50 2.10047 -0.00000 -0.00002 -0.00001 -0.00004 2.10043 A51 2.22982 0.00000 0.00004 -0.00001 0.00003 2.22985 A52 1.99358 -0.00000 0.00002 -0.00002 0.00000 1.99358 A53 2.10101 0.00000 -0.00003 0.00001 -0.00002 2.10099 A54 2.18856 0.00000 0.00001 0.00001 0.00002 2.18857 A55 2.12087 0.00000 0.00003 -0.00000 0.00003 2.12090 A56 2.07886 -0.00000 -0.00001 -0.00000 -0.00001 2.07885 A57 2.08346 -0.00000 -0.00002 0.00000 -0.00002 2.08344 A58 2.10339 -0.00000 0.00001 -0.00000 0.00001 2.10340 A59 2.10796 0.00000 0.00001 0.00001 0.00002 2.10798 A60 2.07182 -0.00000 -0.00002 -0.00001 -0.00002 2.07180 A61 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.09469 0.00000 -0.00001 0.00000 -0.00000 2.09469 A64 2.09886 -0.00000 -0.00001 0.00000 -0.00001 2.09885 A65 2.09154 -0.00000 0.00001 -0.00001 -0.00000 2.09154 A66 2.09279 0.00000 0.00001 0.00000 0.00001 2.09280 A67 2.08775 -0.00000 0.00001 -0.00001 0.00000 2.08775 A68 2.09402 0.00000 -0.00001 0.00001 -0.00000 2.09401 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10436 0.00000 0.00001 0.00000 0.00001 2.10437 A71 2.07938 -0.00000 -0.00001 0.00000 -0.00001 2.07937 A72 2.09944 -0.00000 0.00001 -0.00000 0.00000 2.09944 A73 3.14190 -0.00000 -0.00002 -0.00002 -0.00004 3.14187 A74 3.14132 -0.00000 -0.00008 0.00001 -0.00007 3.14125 D1 -0.00572 -0.00000 0.00006 -0.00007 -0.00001 -0.00573 D2 3.08092 -0.00000 -0.00002 -0.00007 -0.00008 3.08084 D3 0.00191 0.00000 -0.00004 0.00007 0.00003 0.00194 D4 3.13692 0.00000 0.00011 0.00003 0.00014 3.13705 D5 -2.84938 0.00001 -0.00071 0.00026 -0.00044 -2.84982 D6 -0.76946 0.00001 -0.00077 0.00034 -0.00043 -0.76989 D7 1.31423 -0.00001 -0.00071 0.00017 -0.00054 1.31369 D8 0.00323 -0.00000 -0.00005 0.00003 -0.00002 0.00321 D9 3.13680 0.00000 -0.00001 0.00003 0.00002 3.13683 D10 -0.01140 0.00000 0.00004 -0.00002 0.00001 -0.01138 D11 3.13332 -0.00000 0.00002 -0.00002 0.00001 3.13332 D12 -0.01286 -0.00000 -0.00002 0.00001 -0.00001 -0.01287 D13 -3.04024 -0.00000 0.00001 -0.00015 -0.00014 -3.04038 D14 0.00595 0.00000 0.00005 -0.00003 0.00002 0.00597 D15 -3.12776 -0.00000 0.00000 -0.00003 -0.00003 -3.12779 D16 0.01606 0.00000 -0.00001 0.00001 -0.00000 0.01606 D17 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D18 3.03104 0.00000 -0.00004 0.00018 0.00014 3.03118 D19 -0.11350 0.00000 -0.00003 0.00018 0.00015 -0.11335 D20 1.75878 0.00000 0.00004 0.00012 0.00015 1.75893 D21 -0.34875 0.00000 0.00009 0.00009 0.00018 -0.34858 D22 -2.44142 0.00000 0.00003 0.00013 0.00016 -2.44126 D23 -1.24414 -0.00000 0.00007 -0.00008 -0.00001 -1.24415 D24 2.93152 -0.00000 0.00012 -0.00010 0.00002 2.93153 D25 0.83885 -0.00000 0.00006 -0.00006 -0.00000 0.83885 D26 0.00807 0.00000 -0.00007 0.00006 -0.00001 0.00806 D27 -3.08117 0.00000 0.00001 0.00005 0.00006 -3.08111 D28 -0.00669 0.00000 0.00004 0.00000 0.00004 -0.00666 D29 -3.13871 -0.00000 0.00001 -0.00002 -0.00002 -3.13873 D30 1.21157 -0.00000 0.00003 -0.00000 0.00003 1.21160 D31 -0.89048 -0.00000 0.00006 -0.00001 0.00005 -0.89043 D32 -2.94722 0.00000 0.00008 -0.00001 0.00007 -2.94715 D33 -2.99357 -0.00000 0.00001 0.00000 0.00001 -2.99356 D34 1.18756 -0.00000 0.00005 -0.00001 0.00004 1.18760 D35 -0.86918 0.00000 0.00006 -0.00001 0.00005 -0.86913 D36 -0.88907 -0.00000 0.00001 -0.00001 0.00000 -0.88906 D37 -2.99112 -0.00000 0.00005 -0.00002 0.00003 -2.99109 D38 1.23532 0.00000 0.00006 -0.00002 0.00005 1.23537 D39 -0.06903 -0.00000 0.00005 -0.00000 0.00004 -0.06899 D40 -3.12364 -0.00000 0.00014 -0.00006 0.00009 -3.12356 D41 1.95845 -0.00001 0.00001 0.00001 0.00002 1.95847 D42 -1.09616 -0.00001 0.00010 -0.00004 0.00006 -1.09610 D43 -2.21106 0.00001 -0.00003 0.00013 0.00010 -2.21096 D44 1.01751 0.00001 0.00007 0.00007 0.00014 1.01765 D45 0.10497 0.00000 0.00022 -0.00007 0.00015 0.10512 D46 -3.02668 0.00000 0.00023 -0.00003 0.00020 -3.02649 D47 -1.94530 0.00000 0.00020 -0.00009 0.00012 -1.94518 D48 1.20623 0.00000 0.00021 -0.00005 0.00017 1.20639 D49 2.24398 -0.00001 0.00026 -0.00018 0.00007 2.24405 D50 -0.88768 -0.00001 0.00026 -0.00014 0.00012 -0.88756 D51 -3.08626 -0.00000 0.00015 -0.00004 0.00011 -3.08615 D52 -0.00567 0.00000 0.00009 -0.00003 0.00007 -0.00560 D53 -0.02859 0.00000 0.00005 0.00002 0.00007 -0.02852 D54 3.05201 0.00000 -0.00001 0.00003 0.00002 3.05203 D55 0.04032 0.00000 -0.00023 0.00009 -0.00014 0.04018 D56 3.13485 0.00000 -0.00029 0.00011 -0.00018 3.13468 D57 -3.01571 0.00000 -0.00013 0.00003 -0.00009 -3.01581 D58 0.07881 0.00000 -0.00019 0.00006 -0.00013 0.07868 D59 3.13612 0.00000 0.00004 0.00004 0.00008 3.13620 D60 -0.05238 -0.00000 0.00010 -0.00008 0.00002 -0.05236 D61 0.05327 0.00000 0.00010 0.00003 0.00013 0.05340 D62 -3.13522 -0.00000 0.00015 -0.00009 0.00006 -3.13516 D63 -3.10149 -0.00000 -0.00007 -0.00004 -0.00012 -3.10161 D64 0.08407 0.00000 -0.00013 0.00005 -0.00008 0.08399 D65 0.08770 0.00000 -0.00013 0.00008 -0.00005 0.08765 D66 -3.00992 0.00000 -0.00018 0.00017 -0.00001 -3.00993 D67 -0.03848 -0.00000 0.00000 -0.00001 -0.00001 -0.03849 D68 3.05691 -0.00000 0.00006 -0.00011 -0.00004 3.05686 D69 3.04882 -0.00000 0.00009 -0.00003 0.00006 3.04888 D70 -0.04439 -0.00000 0.00016 -0.00006 0.00010 -0.04430 D71 0.08584 0.00000 0.00018 0.00005 0.00024 0.08608 D72 -3.11518 0.00000 0.00009 0.00006 0.00016 -3.11502 D73 -3.06555 0.00000 0.00017 0.00002 0.00019 -3.06536 D74 0.01662 0.00000 0.00008 0.00002 0.00011 0.01672 D75 0.00226 -0.00000 0.00001 -0.00006 -0.00004 0.00221 D76 3.13372 -0.00000 0.00005 -0.00004 0.00001 3.13373 D77 -3.13215 -0.00000 -0.00015 -0.00001 -0.00016 -3.13231 D78 -0.00068 -0.00000 -0.00012 0.00001 -0.00011 -0.00079 D79 -3.08194 -0.00000 -0.00124 -0.00015 -0.00139 -3.08334 D80 0.06052 -0.00000 -0.00120 -0.00014 -0.00135 0.05917 D81 0.07036 -0.00001 -0.00127 -0.00018 -0.00145 0.06891 D82 -3.07037 -0.00001 -0.00124 -0.00017 -0.00141 -3.07177 D83 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13849 D84 0.00812 -0.00000 -0.00008 -0.00001 -0.00009 0.00803 D85 0.00222 -0.00000 -0.00003 -0.00000 -0.00003 0.00219 D86 -3.13434 -0.00000 -0.00012 -0.00002 -0.00013 -3.13448 D87 3.13868 -0.00000 -0.00001 -0.00000 -0.00001 3.13867 D88 -0.00146 -0.00000 -0.00002 -0.00000 -0.00002 -0.00148 D89 -0.00206 0.00000 0.00003 0.00000 0.00003 -0.00203 D90 3.14098 0.00000 0.00001 0.00001 0.00002 3.14100 D91 -0.00071 -0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14086 -0.00000 -0.00002 -0.00001 -0.00002 -3.14089 D93 3.13595 0.00000 0.00010 0.00001 0.00011 3.13607 D94 -0.00420 0.00000 0.00007 0.00001 0.00008 -0.00412 D95 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00097 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00001 3.14098 D97 3.13918 0.00000 0.00004 0.00001 0.00004 3.13922 D98 -0.00205 0.00000 0.00002 0.00000 0.00003 -0.00202 D99 0.00113 -0.00000 -0.00001 0.00000 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00000 0.00000 0.00001 -3.14082 D102 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 D103 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14052 D105 -3.14041 -0.00000 -0.00002 -0.00000 -0.00002 -3.14044 D106 -0.00029 -0.00000 -0.00001 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004384 0.000006 NO RMS Displacement 0.000715 0.000004 NO Predicted change in Energy=-2.306266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231623 5.343618 7.761936 2 9 0 -0.192846 7.365793 1.410598 3 9 0 2.992194 10.101089 4.849729 4 8 0 2.754026 5.899202 5.089355 5 1 0 1.810660 5.708656 5.018439 6 7 0 4.876935 6.223841 1.533566 7 7 0 4.822289 8.231612 2.565202 8 7 0 4.703165 7.229763 3.464306 9 7 0 1.900218 7.716569 8.766925 10 7 0 -0.129959 9.169839 15.926604 11 6 0 4.927515 7.576019 1.427755 12 6 0 4.726068 6.044844 2.830328 13 6 0 4.437081 7.513187 4.849801 14 6 0 2.941215 7.292103 5.172696 15 6 0 2.057712 8.057552 4.145920 16 6 0 1.277178 7.346958 3.235196 17 6 0 0.555853 8.057806 2.293616 18 6 0 0.539430 9.449484 2.269723 19 6 0 1.345565 10.155597 3.146016 20 6 0 2.096554 9.443269 4.037010 21 6 0 2.586737 7.820772 6.500121 22 6 0 2.230203 7.104736 7.620981 23 6 0 1.793541 5.502462 9.373633 24 6 0 1.659548 6.847774 9.749230 25 6 0 1.278540 7.323752 11.084208 26 6 0 1.087936 6.438707 12.148306 27 6 0 0.725575 6.909419 13.396495 28 6 0 0.549780 8.281547 13.593939 29 6 0 0.740088 9.175613 12.535924 30 6 0 1.101908 8.694896 11.292635 31 6 0 0.174733 8.771738 14.881679 32 1 0 5.052013 8.090623 0.489517 33 1 0 4.633619 5.107730 3.350815 34 1 0 1.258668 6.268345 3.203010 35 1 0 -0.146179 9.936130 1.582315 36 1 0 2.595335 8.894797 6.619632 37 1 0 1.643720 4.628491 9.985687 38 1 0 1.224696 5.375656 12.014343 39 1 0 0.579733 6.222576 14.216844 40 1 0 0.603338 10.235247 12.693610 41 1 0 1.250714 9.375501 10.467826 42 1 0 4.715743 8.543723 5.033502 43 1 0 5.022537 6.848970 5.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092724 0.000000 3 F 5.629649 5.427149 0.000000 4 O 2.779256 4.936416 4.215449 0.000000 5 H 2.799507 4.447095 4.551698 0.965027 0.000000 6 N 6.823859 5.198255 5.438956 4.154007 4.670310 7 N 6.485221 5.218652 3.473220 4.011134 4.631801 8 N 5.304308 5.311040 3.618194 2.865366 3.618796 9 N 2.598217 7.656337 4.714103 4.190027 4.253337 10 N 9.320883 14.627815 11.546091 11.681626 11.607491 11 C 7.236939 5.124704 4.672403 4.576362 5.108311 12 C 5.570882 5.287368 4.851539 3.002227 3.660663 13 C 4.248718 5.769407 2.963940 2.344143 3.191059 14 C 3.317270 4.897055 2.827952 1.407892 1.951731 15 C 4.524517 3.609089 2.354708 2.456298 2.517863 16 C 5.041400 2.343177 3.623982 2.777587 2.479635 17 C 6.330683 1.348760 4.079764 4.160252 3.810211 18 C 7.063006 2.369829 3.618988 5.045718 4.813030 19 C 6.726586 3.627862 2.370021 4.886434 4.847429 20 C 5.540799 4.056513 1.376740 3.755012 3.871985 21 C 2.802601 5.816901 2.843948 2.389703 2.694200 22 C 1.766751 6.671445 4.151939 2.852513 2.982999 23 C 1.677711 8.415917 6.561238 4.408511 4.360106 24 C 2.557166 8.557599 6.030350 4.879765 4.868348 25 C 3.983315 9.784961 7.036970 6.335982 6.299623 26 C 4.663420 10.853491 8.385015 7.272944 7.203493 27 C 6.038888 12.029692 9.400613 8.610674 8.532940 28 C 6.743315 12.240257 9.259445 9.102869 9.041504 29 C 6.300780 11.310114 8.062635 8.381062 8.347365 30 C 4.997316 10.054728 6.860146 7.001863 6.984662 31 C 8.165388 13.549237 10.504537 10.525865 10.456684 32 H 8.269746 5.374227 5.224584 5.589417 6.057332 33 H 5.028242 5.670807 5.465772 2.679892 3.333344 34 H 4.752427 2.554218 4.517381 2.435295 1.978314 35 H 8.058090 2.576488 4.533497 6.083363 5.788583 36 H 3.748068 6.102937 2.178347 3.367569 3.651168 37 H 2.408756 9.186835 7.625338 5.178952 5.086077 38 H 4.370114 10.881612 8.762732 7.111146 7.028294 39 H 6.720651 12.880363 10.421405 9.388459 9.294620 40 H 7.134477 11.669362 8.200677 9.013957 8.991991 41 H 4.953798 9.389151 5.926402 6.578188 6.592049 42 H 4.884248 6.213469 2.330189 3.293167 4.059229 43 H 3.905542 6.636556 3.885663 2.490461 3.439679 6 7 8 9 10 6 N 0.000000 7 N 2.257964 0.000000 8 N 2.183995 1.351399 0.000000 9 N 7.963074 6.874964 6.017579 0.000000 10 N 15.521193 14.280480 13.506734 7.582521 0.000000 11 C 1.357254 1.317065 2.077924 7.940257 15.438100 12 C 1.317723 2.204882 1.344056 6.784045 14.312898 13 C 3.585149 2.425677 1.439001 4.671284 12.095368 14 C 4.258105 3.349647 2.454984 3.765943 11.340395 15 C 4.258510 3.189334 2.854515 4.636244 12.033603 16 C 4.137050 3.714743 3.435639 5.578962 12.898635 17 C 4.755297 4.278603 4.388208 6.620233 13.695449 18 C 5.455332 4.462443 4.867328 6.860639 13.676136 19 C 5.525330 4.015803 4.464896 6.152326 12.903191 20 C 4.935834 3.326253 3.467278 5.039061 12.099363 21 C 5.697532 4.544235 3.747630 2.370773 9.902474 22 C 6.696102 5.792207 4.838297 1.340305 8.877972 23 C 8.455433 7.935761 6.809524 2.298204 7.751835 24 C 8.845225 7.970458 6.993554 1.333286 6.837709 25 C 10.265136 9.271237 8.354627 2.431171 5.370354 26 C 11.272772 10.440105 9.439677 3.704926 4.818494 27 C 12.587012 11.655392 10.703841 4.843986 3.498984 28 C 12.977327 11.827505 10.998469 5.044101 2.586974 29 C 12.119337 10.815304 10.088932 4.204767 3.500533 30 C 10.751576 9.498629 8.740618 2.823763 4.818374 31 C 14.379660 13.175247 12.379046 6.440567 1.158961 32 H 2.146058 2.093112 3.116431 8.865055 16.319351 33 H 2.146462 3.226674 2.126204 6.603921 14.047878 34 H 3.985082 4.118326 3.585689 5.784988 13.123902 35 H 6.246209 5.343886 5.863655 7.793125 14.364752 36 H 6.181243 4.673065 4.143834 2.546031 9.701681 37 H 9.188970 8.840214 7.658670 3.329775 7.685329 38 H 11.131260 10.506447 9.414913 4.059794 5.615755 39 H 13.391471 12.561698 11.560025 5.803216 3.480417 40 H 12.605617 11.153418 10.536677 4.841951 3.482107 41 H 10.144133 8.747348 8.097710 2.463124 5.634431 42 H 4.202070 2.490235 2.046711 4.748664 11.938698 43 H 4.000293 3.234142 2.078029 4.614341 11.875344 11 12 13 14 15 11 C 0.000000 12 C 2.086214 0.000000 13 C 3.457581 2.513526 0.000000 14 C 4.248597 3.198131 1.546206 0.000000 15 C 3.981967 3.591921 2.540311 1.555879 0.000000 16 C 4.079739 3.708674 3.552404 2.554591 1.394130 17 C 4.482551 4.661627 4.679169 3.816458 2.384661 18 C 4.845005 5.425292 5.059420 4.341672 2.786175 19 C 4.736772 5.331581 4.409386 3.853976 2.430793 20 C 4.278921 4.463151 3.140686 2.575024 1.390533 21 C 5.591784 4.604133 2.498387 1.472143 2.424499 22 C 6.771532 5.504822 3.566032 2.556315 3.607445 23 C 8.789676 7.190878 5.612163 4.708274 5.824710 24 C 8.969777 7.610483 5.671144 4.773339 5.746232 25 C 10.325974 9.035906 6.991431 6.140967 7.020357 26 C 11.444040 10.010786 8.101819 7.267880 8.221880 27 C 12.702416 11.331165 9.337333 8.525631 9.416259 28 C 12.949068 11.760083 9.600075 8.809955 9.570219 29 C 11.978508 10.949353 8.689529 7.912629 8.566117 30 C 10.639691 9.579559 7.350506 6.542518 7.238460 31 C 14.318755 13.167599 10.972245 10.203289 10.923012 32 H 1.077315 3.125836 4.441131 5.198583 4.726121 33 H 3.142767 1.075935 2.841093 3.309829 3.996116 34 H 4.280418 3.494525 3.789968 2.785446 2.174583 35 H 5.597891 6.359122 6.128082 5.423441 3.867591 36 H 5.842416 5.198180 2.903993 2.186752 2.666321 37 H 9.628574 7.918717 6.519330 5.651833 6.784742 38 H 11.429274 9.851576 8.137513 7.309401 8.354553 39 H 13.575559 12.119258 10.212067 9.408353 10.342875 40 H 12.356758 11.482191 9.145083 8.407848 8.939830 41 H 9.923703 9.027887 6.721857 5.936055 6.508051 42 H 3.739346 3.331438 1.083238 2.175977 2.844168 43 H 4.120044 2.786760 1.087959 2.150338 3.469301 16 17 18 19 20 16 C 0.000000 17 C 1.382818 0.000000 18 C 2.428379 1.391980 0.000000 19 C 2.810887 2.398115 1.384319 0.000000 20 C 2.389310 2.707894 2.355415 1.365748 0.000000 21 C 3.549533 4.677110 4.973977 4.271059 2.989932 22 C 4.494668 5.665034 6.082148 5.487773 4.281524 23 C 6.430335 7.628125 8.222975 7.786884 6.640883 24 C 6.544314 7.633381 7.997912 7.392072 6.289438 25 C 7.849047 8.850741 9.097262 8.428448 7.404357 26 C 8.961265 10.000976 10.341763 9.742838 8.708492 27 C 10.185662 11.163401 11.414536 10.770069 9.792852 28 C 10.426223 11.302539 11.384290 10.644456 9.750744 29 C 9.493998 10.304771 10.271814 9.460304 8.610644 30 C 8.171291 9.038053 9.071865 8.280123 7.361623 31 C 11.784989 12.614051 12.635418 11.874836 11.034093 32 H 4.726645 4.844720 5.037762 5.005883 4.811350 33 H 4.036484 5.142839 6.064814 6.027786 5.069957 34 H 1.079252 2.126763 3.392341 3.888641 3.387883 35 H 3.385523 2.127651 1.086008 2.172240 3.361293 36 H 3.948133 4.855353 4.843153 3.900968 2.686920 37 H 7.286532 8.491856 9.165017 8.798801 7.666414 38 H 8.997901 10.106127 10.584105 10.075201 8.996858 39 H 11.061070 12.063665 12.375309 11.773631 10.784370 40 H 9.912511 10.625600 10.453656 9.576732 8.820071 41 H 7.511766 8.308842 8.229234 7.363861 6.486558 42 H 4.060774 5.004775 5.089250 4.185552 2.943183 43 H 4.395904 5.619478 6.097527 5.469083 4.168914 21 22 23 24 25 21 C 0.000000 22 C 1.377008 0.000000 23 C 3.776346 2.414486 0.000000 24 C 3.516122 2.218360 1.403172 0.000000 25 C 4.792938 3.598274 2.551155 1.467613 0.000000 26 C 6.004873 4.716465 3.012183 2.499928 1.397119 27 C 7.201003 5.971483 4.393574 3.765454 2.413320 28 C 7.394847 6.315452 5.203964 4.250774 2.783381 29 C 6.455743 5.537657 4.960029 3.745651 2.413876 30 C 5.092838 4.157248 3.788478 2.470814 1.398098 31 C 8.773404 7.727975 6.606609 5.678763 4.211394 32 H 6.502136 7.732552 9.810389 9.939607 11.272740 33 H 4.633407 5.291385 6.670547 7.267226 8.716231 34 H 3.878755 4.600206 6.240934 6.584029 7.951576 35 H 6.010690 7.080217 9.171944 8.916114 9.956923 36 H 1.080688 2.083348 4.442446 3.854917 4.912695 37 H 4.819658 3.473843 1.077443 2.231901 2.933350 38 H 6.183881 4.827255 2.704259 2.736232 2.159428 39 H 8.132042 6.856214 5.044659 4.638582 3.393277 40 H 6.937064 6.178863 5.902379 4.610848 3.394535 41 H 4.465963 3.770982 4.061078 2.659498 2.142516 42 H 2.684455 3.865700 6.051881 5.869809 7.064965 43 H 2.813189 3.526707 5.232980 5.433112 6.754802 26 27 28 29 30 26 C 0.000000 27 C 1.382335 0.000000 28 C 2.403233 1.397363 0.000000 29 C 2.786019 2.424135 1.398202 0.000000 30 C 2.413039 2.784920 2.402437 1.381220 0.000000 31 C 3.707870 2.444879 1.428013 2.446490 3.707667 32 H 12.424576 13.663944 13.857577 12.840787 11.518500 33 H 9.578060 10.928613 11.474862 10.773741 9.402833 34 H 8.948547 10.227526 10.607870 9.788995 8.447175 35 H 11.197999 12.226846 12.145004 11.015689 9.868571 36 H 6.234651 7.305039 7.293924 6.206715 4.909913 37 H 2.874492 4.204668 5.249858 5.291180 4.305500 38 H 1.080151 2.124122 3.375624 3.866079 3.399014 39 H 2.140988 1.079813 2.151342 3.401711 3.864716 40 H 3.865994 3.401488 2.151837 1.079994 2.141023 41 H 3.387517 3.864510 3.385355 2.139561 1.079665 42 H 8.259087 9.409146 9.523921 8.514191 7.229067 43 H 7.751687 9.005904 9.373416 8.573802 7.248581 31 32 33 34 35 31 C 0.000000 32 H 15.211381 0.000000 33 H 12.894474 4.154483 0.000000 34 H 11.993048 5.007316 3.571997 0.000000 35 H 13.354096 5.623283 7.020506 4.248870 0.000000 36 H 8.610220 6.652839 5.402004 4.512010 5.828793 37 H 6.579906 10.666774 7.293195 6.988712 10.099081 38 H 4.566991 12.443513 9.313929 8.856502 11.467538 39 H 2.665381 14.557829 11.651072 11.034835 13.188963 40 H 2.667060 13.165485 11.393964 10.307146 11.140562 41 H 4.583052 10.754880 8.961572 7.901395 9.012098 42 H 10.847090 4.578884 3.826779 4.525419 6.122726 43 H 10.749496 5.144681 2.779434 4.438217 7.173141 36 37 38 39 40 36 H 0.000000 37 H 5.516998 0.000000 38 H 6.585280 2.202109 0.000000 39 H 8.301870 4.644983 2.446275 0.000000 40 H 6.531314 6.312761 4.946020 4.292124 0.000000 41 H 4.104593 4.787591 4.288491 4.944319 2.472321 42 H 2.671177 7.020720 8.423550 10.335767 8.857221 43 H 3.372070 6.052262 7.698401 9.819770 9.110603 41 42 43 41 H 0.000000 42 H 6.498473 0.000000 43 H 6.743010 1.779744 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356754 0.0584217 0.0556208 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0906644551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0554712802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001289 -0.000650 0.000336 Rot= 1.000000 0.000011 -0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3176 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3168 984. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591473 A.U. after 7 cycles NFock= 7 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 -0.000006403 -0.000004823 0.000014230 2 9 0.000003464 0.000002175 0.000001292 3 9 0.000007304 0.000001913 0.000001352 4 8 -0.000011684 -0.000021192 0.000005369 5 1 0.000008815 0.000003450 -0.000006200 6 7 -0.000000261 -0.000000661 -0.000006210 7 7 0.000001053 -0.000010282 -0.000003919 8 7 -0.000011573 -0.000011210 -0.000009567 9 7 0.000002855 -0.000007485 -0.000020828 10 7 0.000002924 0.000001567 0.000005970 11 6 -0.000000939 0.000014005 -0.000007405 12 6 0.000001679 0.000004847 0.000011363 13 6 -0.000019713 -0.000009998 0.000009384 14 6 0.000026332 0.000036217 -0.000011067 15 6 0.000005696 -0.000025487 0.000020207 16 6 -0.000000926 0.000018106 -0.000003099 17 6 -0.000012020 -0.000005037 -0.000011697 18 6 0.000007565 0.000004276 0.000009567 19 6 0.000007256 0.000004043 0.000011918 20 6 -0.000016699 0.000011328 -0.000020913 21 6 -0.000009798 -0.000008657 -0.000004430 22 6 -0.000004462 0.000015755 0.000011625 23 6 0.000007803 0.000008459 -0.000014611 24 6 -0.000007257 -0.000009563 0.000019015 25 6 0.000001891 0.000003156 0.000000497 26 6 0.000002390 -0.000004651 -0.000011459 27 6 -0.000001175 0.000004412 0.000010834 28 6 0.000002990 -0.000003577 0.000000727 29 6 0.000001024 0.000006087 0.000003143 30 6 0.000006899 -0.000007839 -0.000002362 31 6 0.000003820 -0.000004950 -0.000004912 32 1 -0.000001748 -0.000000670 -0.000002171 33 1 -0.000005040 0.000000823 0.000001627 34 1 -0.000002390 0.000000662 0.000004458 35 1 -0.000004674 -0.000001199 0.000001937 36 1 0.000002021 -0.000000003 0.000000082 37 1 0.000000684 -0.000003058 -0.000001384 38 1 -0.000001384 0.000000917 0.000000868 39 1 0.000001832 -0.000000220 -0.000001547 40 1 0.000003975 -0.000002621 0.000000465 41 1 0.000001773 0.000000533 0.000000944 42 1 0.000005557 -0.000002246 -0.000002443 43 1 0.000000545 0.000002700 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036217 RMS 0.000008983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018246 RMS 0.000004280 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.00D-08 DEPred=-2.31D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.05D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00113 0.00465 0.00595 0.01108 0.01208 Eigenvalues --- 0.01274 0.01532 0.01564 0.01658 0.01838 Eigenvalues --- 0.01850 0.01900 0.02040 0.02074 0.02118 Eigenvalues --- 0.02124 0.02167 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02267 Eigenvalues --- 0.02282 0.02355 0.02386 0.02435 0.02496 Eigenvalues --- 0.02529 0.02574 0.02614 0.03767 0.05014 Eigenvalues --- 0.05460 0.05583 0.06138 0.06604 0.07455 Eigenvalues --- 0.07913 0.08368 0.09382 0.12080 0.12795 Eigenvalues --- 0.15834 0.15844 0.15956 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16061 0.16077 0.16106 Eigenvalues --- 0.16219 0.16674 0.19751 0.22015 0.22055 Eigenvalues --- 0.22998 0.23071 0.23546 0.23728 0.23828 Eigenvalues --- 0.23958 0.24126 0.24931 0.24981 0.25021 Eigenvalues --- 0.25106 0.25357 0.25857 0.25955 0.26577 Eigenvalues --- 0.28192 0.28600 0.32735 0.33865 0.34891 Eigenvalues --- 0.35269 0.35387 0.35493 0.35778 0.35810 Eigenvalues --- 0.35880 0.35946 0.35979 0.36066 0.36177 Eigenvalues --- 0.36326 0.36419 0.37021 0.38150 0.40215 Eigenvalues --- 0.41213 0.41316 0.42231 0.42728 0.42958 Eigenvalues --- 0.43923 0.45229 0.45786 0.46185 0.46624 Eigenvalues --- 0.47242 0.47293 0.47555 0.47944 0.49517 Eigenvalues --- 0.50497 0.51308 0.52362 0.52618 0.53750 Eigenvalues --- 0.54212 0.54619 0.55743 0.56146 0.57461 Eigenvalues --- 0.61339 0.74065 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.20966364D-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: 2.10676 -1.10676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093541 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33867 0.00000 0.00006 0.00000 0.00006 3.33874 R2 3.17042 -0.00001 0.00004 -0.00003 0.00000 3.17042 R3 2.54879 -0.00000 -0.00002 -0.00000 -0.00002 2.54876 R4 2.60166 0.00001 0.00003 0.00001 0.00004 2.60170 R5 1.82364 -0.00001 0.00000 -0.00001 -0.00001 1.82363 R6 2.66053 0.00002 0.00000 0.00003 0.00003 2.66056 R7 2.56484 0.00000 -0.00000 0.00001 0.00001 2.56485 R8 2.49014 0.00001 -0.00003 0.00001 -0.00002 2.49012 R9 2.55377 0.00000 -0.00001 0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 -0.00000 -0.00001 2.48888 R11 2.53990 -0.00001 0.00002 -0.00002 0.00001 2.53991 R12 2.71932 0.00001 -0.00001 0.00001 -0.00000 2.71932 R13 2.53281 -0.00001 -0.00003 -0.00001 -0.00004 2.53277 R14 2.51955 0.00001 0.00000 0.00001 0.00001 2.51956 R15 2.19012 0.00001 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92191 -0.00002 -0.00003 -0.00005 -0.00008 2.92183 R19 2.04702 -0.00000 -0.00001 0.00000 -0.00001 2.04701 R20 2.05595 -0.00000 -0.00000 -0.00000 -0.00001 2.05594 R21 2.94018 -0.00001 0.00004 -0.00005 -0.00001 2.94018 R22 2.78195 0.00000 0.00004 0.00000 0.00004 2.78198 R23 2.63452 -0.00000 -0.00001 0.00000 -0.00001 2.63452 R24 2.62773 0.00001 0.00000 0.00002 0.00002 2.62775 R25 2.61315 -0.00000 -0.00001 -0.00000 -0.00001 2.61314 R26 2.03949 0.00000 -0.00001 0.00000 -0.00000 2.03949 R27 2.63046 0.00000 0.00003 0.00000 0.00003 2.63049 R28 2.61598 0.00000 -0.00002 0.00001 -0.00001 2.61598 R29 2.05226 0.00000 -0.00001 0.00000 -0.00000 2.05225 R30 2.58089 -0.00001 -0.00002 -0.00001 -0.00003 2.58086 R31 2.60217 0.00001 0.00000 0.00000 0.00001 2.60217 R32 2.04220 0.00000 -0.00001 0.00000 -0.00001 2.04220 R33 2.65161 -0.00000 -0.00002 0.00001 -0.00001 2.65160 R34 2.03607 0.00000 -0.00000 0.00000 -0.00000 2.03607 R35 2.77339 -0.00000 0.00003 -0.00001 0.00001 2.77340 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00002 -0.00001 0.00001 2.64203 R38 2.61223 0.00001 -0.00001 0.00001 0.00000 2.61224 R39 2.04119 -0.00000 -0.00001 -0.00000 -0.00001 2.04118 R40 2.64063 -0.00000 0.00001 -0.00001 0.00000 2.64064 R41 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 -0.00002 0.00000 -0.00002 2.69854 R44 2.61013 0.00000 -0.00001 0.00000 -0.00001 2.61012 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 0.00000 -0.00001 0.00001 -0.00001 1.55284 A2 1.90675 -0.00000 0.00002 -0.00002 0.00000 1.90675 A3 1.78884 0.00000 -0.00001 0.00001 0.00000 1.78884 A4 1.78504 0.00001 -0.00001 0.00000 -0.00000 1.78503 A5 1.91584 -0.00000 -0.00001 0.00001 0.00000 1.91585 A6 2.10698 0.00000 -0.00003 0.00000 -0.00002 2.10696 A7 2.25356 -0.00000 0.00005 -0.00000 0.00005 2.25361 A8 1.95725 0.00001 0.00002 0.00001 0.00004 1.95728 A9 2.01042 -0.00001 0.00001 -0.00001 0.00000 2.01042 A10 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A11 2.12186 0.00001 -0.00002 0.00001 -0.00001 2.12186 A12 1.92451 -0.00000 0.00001 -0.00001 -0.00000 1.92451 A13 2.21957 0.00000 -0.00000 0.00002 0.00001 2.21958 A14 2.13910 -0.00000 -0.00001 -0.00001 -0.00001 2.13909 A15 1.93028 -0.00000 0.00001 -0.00002 -0.00002 1.93027 A16 1.87873 -0.00000 -0.00001 -0.00002 -0.00003 1.87870 A17 1.91745 0.00000 0.00002 0.00001 0.00003 1.91748 A18 1.92782 0.00001 -0.00002 0.00003 0.00001 1.92783 A19 1.88805 0.00000 -0.00001 0.00002 0.00002 1.88806 A20 1.92179 -0.00000 0.00001 -0.00002 -0.00001 1.92178 A21 1.83147 -0.00001 -0.00003 -0.00001 -0.00004 1.83143 A22 1.95214 0.00000 -0.00003 0.00002 -0.00001 1.95213 A23 1.95698 -0.00000 0.00001 -0.00002 -0.00001 1.95697 A24 1.91899 0.00000 0.00004 0.00003 0.00007 1.91906 A25 1.94970 0.00001 0.00010 0.00005 0.00014 1.94985 A26 1.85631 -0.00001 -0.00008 -0.00006 -0.00014 1.85617 A27 2.09240 0.00000 -0.00004 0.00005 0.00002 2.09241 A28 2.12480 0.00000 0.00002 -0.00002 0.00000 2.12480 A29 2.06282 -0.00001 0.00002 -0.00003 -0.00002 2.06281 A30 2.06558 0.00001 -0.00001 0.00002 0.00001 2.06559 A31 2.13944 -0.00001 -0.00005 0.00000 -0.00004 2.13939 A32 2.07659 -0.00000 0.00005 -0.00002 0.00003 2.07662 A33 2.06190 0.00000 0.00001 -0.00000 0.00001 2.06191 A34 2.08883 0.00001 -0.00001 0.00002 0.00000 2.08883 A35 2.13151 -0.00001 -0.00000 -0.00001 -0.00002 2.13149 A36 2.08545 0.00001 -0.00001 0.00002 0.00002 2.08547 A37 2.05592 -0.00001 -0.00000 -0.00003 -0.00003 2.05589 A38 2.14093 0.00000 0.00001 0.00001 0.00002 2.14094 A39 2.05685 -0.00000 0.00002 -0.00004 -0.00002 2.05683 A40 2.03543 -0.00000 0.00002 -0.00004 -0.00002 2.03541 A41 2.08705 -0.00000 -0.00001 -0.00000 -0.00001 2.08704 A42 2.15976 0.00001 -0.00001 0.00004 0.00003 2.15978 A43 2.22632 0.00001 -0.00001 0.00003 0.00002 2.22634 A44 2.04283 -0.00001 -0.00003 -0.00002 -0.00005 2.04279 A45 2.01400 -0.00000 0.00004 -0.00001 0.00002 2.01402 A46 1.96819 -0.00000 -0.00001 -0.00001 -0.00002 1.96817 A47 2.19330 0.00000 -0.00003 0.00001 -0.00002 2.19327 A48 2.12037 0.00000 0.00004 0.00000 0.00004 2.12041 A49 1.95288 0.00000 0.00000 0.00001 0.00001 1.95289 A50 2.10043 -0.00000 -0.00004 -0.00001 -0.00005 2.10038 A51 2.22985 0.00000 0.00004 -0.00000 0.00004 2.22989 A52 1.99358 -0.00001 0.00000 -0.00002 -0.00002 1.99356 A53 2.10099 0.00000 -0.00002 0.00000 -0.00002 2.10097 A54 2.18857 0.00001 0.00002 0.00002 0.00003 2.18861 A55 2.12090 0.00000 0.00003 -0.00000 0.00003 2.12093 A56 2.07885 -0.00000 -0.00001 -0.00000 -0.00002 2.07883 A57 2.08344 0.00000 -0.00002 0.00000 -0.00001 2.08343 A58 2.10340 -0.00000 0.00001 -0.00000 0.00001 2.10340 A59 2.10798 0.00000 0.00002 0.00001 0.00002 2.10800 A60 2.07180 -0.00000 -0.00003 -0.00000 -0.00003 2.07177 A61 2.08856 -0.00000 0.00001 -0.00000 0.00000 2.08856 A62 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A63 2.09469 0.00000 -0.00000 0.00000 -0.00000 2.09469 A64 2.09885 0.00000 -0.00001 0.00000 -0.00001 2.09884 A65 2.09154 -0.00000 -0.00000 -0.00000 -0.00001 2.09154 A66 2.09280 0.00000 0.00001 0.00000 0.00001 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 0.00000 2.08775 A68 2.09401 0.00000 -0.00000 0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00001 0.00000 0.00001 2.10438 A71 2.07937 0.00000 -0.00001 0.00000 -0.00001 2.07936 A72 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A73 3.14187 0.00000 -0.00004 0.00002 -0.00002 3.14185 A74 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14120 D1 -0.00573 -0.00000 -0.00001 0.00005 0.00004 -0.00569 D2 3.08084 -0.00000 -0.00009 0.00004 -0.00005 3.08078 D3 0.00194 0.00000 0.00003 -0.00005 -0.00001 0.00193 D4 3.13705 0.00000 0.00015 -0.00001 0.00015 3.13720 D5 -2.84982 0.00001 -0.00049 0.00031 -0.00018 -2.85000 D6 -0.76989 0.00001 -0.00048 0.00035 -0.00013 -0.77002 D7 1.31369 -0.00000 -0.00059 0.00027 -0.00033 1.31336 D8 0.00321 0.00000 -0.00002 0.00001 -0.00001 0.00320 D9 3.13683 0.00000 0.00003 -0.00002 0.00001 3.13684 D10 -0.01138 -0.00000 0.00001 0.00002 0.00003 -0.01135 D11 3.13332 -0.00000 0.00001 -0.00002 -0.00002 3.13330 D12 -0.01287 0.00000 -0.00001 0.00003 0.00003 -0.01284 D13 -3.04038 -0.00000 -0.00016 -0.00006 -0.00022 -3.04060 D14 0.00597 -0.00000 0.00002 -0.00002 -0.00001 0.00596 D15 -3.12779 -0.00000 -0.00003 -0.00000 -0.00003 -3.12782 D16 0.01606 -0.00000 -0.00001 -0.00003 -0.00004 0.01602 D17 -3.12848 0.00000 0.00000 0.00001 0.00001 -3.12847 D18 3.03118 0.00000 0.00015 0.00008 0.00023 3.03141 D19 -0.11335 0.00000 0.00016 0.00012 0.00028 -0.11308 D20 1.75893 0.00000 0.00017 0.00003 0.00020 1.75913 D21 -0.34858 -0.00000 0.00019 0.00003 0.00022 -0.34836 D22 -2.44126 0.00000 0.00017 0.00005 0.00023 -2.44103 D23 -1.24415 -0.00000 -0.00001 -0.00009 -0.00009 -1.24424 D24 2.93153 -0.00000 0.00002 -0.00009 -0.00008 2.93146 D25 0.83885 0.00000 -0.00000 -0.00007 -0.00007 0.83878 D26 0.00806 0.00000 -0.00001 -0.00004 -0.00005 0.00801 D27 -3.08111 0.00000 0.00007 -0.00003 0.00004 -3.08108 D28 -0.00666 0.00000 0.00004 0.00000 0.00004 -0.00662 D29 -3.13873 -0.00000 -0.00002 0.00000 -0.00001 -3.13874 D30 1.21160 -0.00000 0.00003 -0.00002 0.00001 1.21161 D31 -0.89043 -0.00000 0.00006 -0.00005 0.00001 -0.89042 D32 -2.94715 0.00000 0.00008 -0.00002 0.00006 -2.94710 D33 -2.99356 -0.00000 0.00001 -0.00004 -0.00003 -2.99358 D34 1.18760 -0.00000 0.00004 -0.00007 -0.00003 1.18757 D35 -0.86913 0.00000 0.00006 -0.00004 0.00002 -0.86911 D36 -0.88906 -0.00000 0.00000 -0.00003 -0.00002 -0.88908 D37 -2.99109 -0.00000 0.00004 -0.00006 -0.00002 -2.99111 D38 1.23537 0.00000 0.00005 -0.00003 0.00002 1.23539 D39 -0.06899 0.00000 0.00005 0.00009 0.00014 -0.06885 D40 -3.12356 0.00000 0.00009 0.00005 0.00014 -3.12342 D41 1.95847 -0.00000 0.00002 0.00011 0.00012 1.95859 D42 -1.09610 -0.00000 0.00007 0.00006 0.00013 -1.09597 D43 -2.21096 0.00001 0.00011 0.00014 0.00025 -2.21072 D44 1.01765 0.00001 0.00015 0.00010 0.00025 1.01791 D45 0.10512 -0.00000 0.00017 -0.00012 0.00004 0.10516 D46 -3.02649 -0.00000 0.00022 -0.00010 0.00012 -3.02637 D47 -1.94518 0.00000 0.00013 -0.00013 -0.00000 -1.94519 D48 1.20639 0.00000 0.00018 -0.00011 0.00007 1.20647 D49 2.24405 -0.00000 0.00008 -0.00015 -0.00007 2.24398 D50 -0.88756 -0.00000 0.00013 -0.00013 0.00000 -0.88756 D51 -3.08615 -0.00000 0.00012 -0.00010 0.00003 -3.08612 D52 -0.00560 -0.00000 0.00007 -0.00006 0.00001 -0.00559 D53 -0.02852 -0.00000 0.00008 -0.00005 0.00002 -0.02849 D54 3.05203 0.00000 0.00003 -0.00002 0.00001 3.05204 D55 0.04018 0.00000 -0.00016 0.00013 -0.00002 0.04016 D56 3.13468 0.00000 -0.00020 0.00015 -0.00004 3.13463 D57 -3.01581 0.00000 -0.00010 0.00009 -0.00002 -3.01583 D58 0.07868 0.00000 -0.00014 0.00011 -0.00004 0.07865 D59 3.13620 -0.00000 0.00009 -0.00008 0.00001 3.13621 D60 -0.05236 -0.00000 0.00002 -0.00004 -0.00002 -0.05238 D61 0.05340 -0.00000 0.00014 -0.00011 0.00003 0.05343 D62 -3.13516 -0.00000 0.00007 -0.00007 0.00000 -3.13516 D63 -3.10161 0.00000 -0.00013 0.00012 -0.00000 -3.10161 D64 0.08399 0.00000 -0.00009 0.00011 0.00002 0.08401 D65 0.08765 0.00000 -0.00006 0.00008 0.00003 0.08768 D66 -3.00993 0.00000 -0.00001 0.00007 0.00005 -3.00988 D67 -0.03849 -0.00000 -0.00001 -0.00003 -0.00004 -0.03853 D68 3.05686 -0.00000 -0.00005 -0.00002 -0.00007 3.05679 D69 3.04888 -0.00000 0.00007 -0.00004 0.00002 3.04890 D70 -0.04430 -0.00000 0.00011 -0.00006 0.00005 -0.04425 D71 0.08608 0.00000 0.00026 0.00001 0.00027 0.08635 D72 -3.11502 0.00000 0.00017 0.00000 0.00017 -3.11485 D73 -3.06536 -0.00000 0.00021 -0.00001 0.00020 -3.06516 D74 0.01672 -0.00000 0.00012 -0.00002 0.00010 0.01682 D75 0.00221 -0.00000 -0.00005 0.00004 -0.00001 0.00220 D76 3.13373 -0.00000 0.00001 0.00003 0.00005 3.13378 D77 -3.13231 -0.00000 -0.00018 -0.00001 -0.00019 -3.13249 D78 -0.00079 -0.00000 -0.00012 -0.00001 -0.00013 -0.00092 D79 -3.08334 -0.00000 -0.00154 -0.00011 -0.00165 -3.08498 D80 0.05917 -0.00000 -0.00149 -0.00011 -0.00160 0.05757 D81 0.06891 -0.00000 -0.00160 -0.00011 -0.00171 0.06720 D82 -3.07177 -0.00000 -0.00156 -0.00011 -0.00166 -3.07343 D83 -3.13849 0.00000 0.00001 0.00000 0.00002 -3.13847 D84 0.00803 -0.00000 -0.00010 -0.00001 -0.00011 0.00792 D85 0.00219 -0.00000 -0.00004 0.00000 -0.00003 0.00215 D86 -3.13448 -0.00000 -0.00015 -0.00001 -0.00016 -3.13463 D87 3.13867 -0.00000 -0.00001 -0.00000 -0.00002 3.13865 D88 -0.00148 0.00000 -0.00003 0.00000 -0.00003 -0.00151 D89 -0.00203 0.00000 0.00004 -0.00000 0.00003 -0.00200 D90 3.14100 0.00000 0.00002 0.00000 0.00002 3.14102 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14089 -0.00000 -0.00002 -0.00000 -0.00003 -3.14091 D93 3.13607 0.00000 0.00012 0.00001 0.00013 3.13620 D94 -0.00412 0.00000 0.00008 0.00001 0.00009 -0.00403 D95 -0.00097 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D96 3.14098 -0.00000 -0.00001 -0.00000 -0.00001 3.14097 D97 3.13922 0.00000 0.00005 0.00000 0.00005 3.13927 D98 -0.00202 0.00000 0.00003 0.00000 0.00003 -0.00198 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14123 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14082 D102 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D103 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00038 D104 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14044 -0.00000 -0.00003 0.00000 -0.00003 -3.14046 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005787 0.000006 NO RMS Displacement 0.000935 0.000004 NO Predicted change in Energy=-2.104830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232691 5.343606 7.762156 2 9 0 -0.193548 7.365291 1.411399 3 9 0 2.992186 10.101097 4.849488 4 8 0 2.754522 5.899186 5.089386 5 1 0 1.811171 5.708481 5.018774 6 7 0 4.877061 6.224126 1.533281 7 7 0 4.822222 8.231867 2.564967 8 7 0 4.703139 7.229983 3.464034 9 7 0 1.900285 7.716516 8.766889 10 7 0 -0.130715 9.169964 15.926284 11 6 0 4.927538 7.576315 1.427509 12 6 0 4.726185 6.045079 2.830025 13 6 0 4.437253 7.513390 4.849569 14 6 0 2.941504 7.292136 5.172684 15 6 0 2.057668 8.057421 4.146077 16 6 0 1.276944 7.346703 3.235616 17 6 0 0.555344 8.057413 2.294149 18 6 0 0.538832 9.449101 2.270151 19 6 0 1.345151 10.155348 3.146160 20 6 0 2.096376 9.443141 4.037028 21 6 0 2.586941 7.820788 6.500116 22 6 0 2.230558 7.104742 7.621022 23 6 0 1.794429 5.502441 9.373808 24 6 0 1.659872 6.847727 9.749271 25 6 0 1.278631 7.323724 11.084183 26 6 0 1.086377 6.438596 12.147914 27 6 0 0.723813 6.909359 13.396025 28 6 0 0.549455 8.281629 13.593768 29 6 0 0.741395 9.175780 12.536116 30 6 0 1.103405 8.695008 11.292908 31 6 0 0.174195 8.771856 14.881423 32 1 0 5.052004 8.090960 0.489291 33 1 0 4.633783 5.107950 3.350492 34 1 0 1.258524 6.268086 3.203561 35 1 0 -0.147019 9.935620 1.582898 36 1 0 2.595280 8.894823 6.619524 37 1 0 1.645064 4.628446 9.985937 38 1 0 1.221880 5.375419 12.013724 39 1 0 0.576670 6.222439 14.216076 40 1 0 0.605760 10.235522 12.694025 41 1 0 1.253462 9.375679 10.468382 42 1 0 4.715815 8.543965 5.033181 43 1 0 5.022899 6.849282 5.481731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092670 0.000000 3 F 5.629760 5.427153 0.000000 4 O 2.779330 4.936413 4.215459 0.000000 5 H 2.799457 4.447142 4.551761 0.965021 0.000000 6 N 6.823994 5.198864 5.438831 4.154111 4.670571 7 N 6.485252 5.219159 3.473052 4.011169 4.631962 8 N 5.304280 5.311230 3.618030 2.865292 3.618793 9 N 2.598208 7.655764 4.714287 4.190040 4.253059 10 N 9.320928 14.626779 11.546208 11.681650 11.607177 11 C 7.237054 5.125457 4.672264 4.576473 5.108594 12 C 5.570951 5.287649 4.851419 3.002241 3.660769 13 C 4.248673 5.769511 2.963856 2.344088 3.191024 14 C 3.317311 4.897056 2.827948 1.407910 1.951743 15 C 4.524539 3.609083 2.354724 2.456301 2.517911 16 C 5.041370 2.343173 3.623993 2.777590 2.479682 17 C 6.330667 1.348747 4.079780 4.160250 3.810271 18 C 7.063029 2.369831 3.618981 5.045718 4.813109 19 C 6.726664 3.627865 2.370019 4.886448 4.847523 20 C 5.540880 4.056493 1.376762 3.755028 3.872061 21 C 2.802618 5.816669 2.844048 2.389727 2.694074 22 C 1.766784 6.671101 4.152062 2.852558 2.982805 23 C 1.677713 8.415593 6.561381 4.408566 4.359937 24 C 2.557172 8.557052 6.030535 4.879807 4.868098 25 C 3.983336 9.784263 7.037151 6.336021 6.299349 26 C 4.663465 10.852176 8.385287 7.272997 7.202987 27 C 6.038938 12.028328 9.400851 8.610719 8.532455 28 C 6.743364 12.239356 9.259580 9.102904 9.041213 29 C 6.300811 11.309788 8.062662 8.381082 8.347276 30 C 4.997339 10.054573 6.860192 7.001892 6.984628 31 C 8.165431 13.548255 10.504650 10.525888 10.456376 32 H 8.269888 5.375192 5.224444 5.589559 6.057675 33 H 5.028276 5.670872 5.465652 2.679819 3.333308 34 H 4.752311 2.554254 4.517370 2.435248 1.978276 35 H 8.058093 2.576465 4.533498 6.083355 5.788650 36 H 3.748096 6.102589 2.178453 3.367569 3.651028 37 H 2.408726 9.186594 7.625468 5.178986 5.085939 38 H 4.370192 10.879904 8.763121 7.111243 7.027625 39 H 6.720702 12.878629 10.421692 9.388503 9.294003 40 H 7.134499 11.669395 8.200602 9.013963 8.992030 41 H 4.953803 9.389591 5.926327 6.578205 6.592238 42 H 4.884210 6.213567 2.330086 3.293127 4.059204 43 H 3.905466 6.636654 3.885592 2.490411 3.439615 6 7 8 9 10 6 N 0.000000 7 N 2.257965 0.000000 8 N 2.183989 1.351397 0.000000 9 N 7.963260 6.875110 6.017721 0.000000 10 N 15.521415 14.280630 13.506936 7.582507 0.000000 11 C 1.357258 1.317061 2.077917 7.940429 15.438268 12 C 1.317713 2.204886 1.344060 6.784229 14.313154 13 C 3.585164 2.425658 1.439000 4.671494 12.095626 14 C 4.258202 3.349684 2.454935 3.765972 11.340400 15 C 4.258715 3.189530 2.854532 4.636042 12.033289 16 C 4.137507 3.715142 3.435784 5.578556 12.898017 17 C 4.755744 4.279021 4.388334 6.619776 13.694654 18 C 5.455609 4.462735 4.867371 6.860248 13.675386 19 C 5.525420 4.015917 4.464850 6.152126 12.902741 20 C 4.935890 3.326317 3.467219 5.038975 12.099131 21 C 5.697669 4.544323 3.747684 2.370786 9.902453 22 C 6.696272 5.792308 4.838377 1.340283 8.877957 23 C 8.455608 7.935843 6.809583 2.298191 7.751893 24 C 8.845433 7.970604 6.993697 1.333293 6.837724 25 C 10.265357 9.271398 8.354802 2.431172 5.370363 26 C 11.273230 10.440557 9.440181 3.704977 4.818482 27 C 12.587443 11.655805 10.704311 4.844016 3.498966 28 C 12.977551 11.827657 10.998661 5.044091 2.586968 29 C 12.119339 10.815172 10.088816 4.204706 3.500549 30 C 10.751561 9.498477 8.740460 2.823692 4.818382 31 C 14.379874 13.175387 12.379236 6.440548 1.158962 32 H 2.146063 2.093104 3.116422 8.865222 16.319484 33 H 2.146459 3.226672 2.126200 6.604088 14.048165 34 H 3.985671 4.118759 3.585870 5.784499 13.123207 35 H 6.246522 5.344211 5.863718 7.792664 14.363816 36 H 6.181344 4.673138 4.143897 2.546095 9.701677 37 H 9.189091 8.840236 7.658658 3.329774 7.685473 38 H 11.131951 10.507177 9.415719 4.059915 5.615711 39 H 13.392037 12.562279 11.560678 5.803263 3.480390 40 H 12.605456 11.153072 10.536343 4.841858 3.482140 41 H 10.143903 8.746903 8.097232 2.462982 5.634444 42 H 4.202018 2.490142 2.046687 4.748942 11.939029 43 H 4.000293 3.234087 2.078047 4.614659 11.875773 11 12 13 14 15 11 C 0.000000 12 C 2.086212 0.000000 13 C 3.457577 2.513559 0.000000 14 C 4.248697 3.198170 1.546164 0.000000 15 C 3.982239 3.592005 2.540333 1.555875 0.000000 16 C 4.080295 3.708908 3.552489 2.554597 1.394127 17 C 4.483146 4.661821 4.679246 3.816461 2.384663 18 C 4.845422 5.425381 5.059452 4.341662 2.786169 19 C 4.736947 5.331571 4.409380 3.853975 2.430805 20 C 4.279031 4.463136 3.140679 2.575030 1.390543 21 C 5.591914 4.604245 2.498490 1.472163 2.424381 22 C 6.771683 5.504970 3.566153 2.556349 3.607316 23 C 8.789823 7.191018 5.612234 4.708314 5.824635 24 C 8.969962 7.610682 5.671334 4.773387 5.746075 25 C 10.326165 9.036133 6.991658 6.141007 7.020151 26 C 11.444475 10.011299 8.102431 7.268002 8.221520 27 C 12.702815 11.331651 9.337901 8.525726 9.415877 28 C 12.949245 11.760331 9.600322 8.809974 9.569944 29 C 11.978449 10.949340 8.689414 7.912568 8.565982 30 C 10.639623 9.579512 7.350332 6.542461 7.238392 31 C 14.318917 13.167844 10.972488 10.203293 10.922707 32 H 1.077313 3.125832 4.441118 5.198702 4.726442 33 H 3.142767 1.075934 2.841126 3.309813 3.996086 34 H 4.281061 3.494844 3.790045 2.785416 2.174554 35 H 5.598356 6.359227 6.128123 5.423426 3.867580 36 H 5.842509 5.198279 2.904128 2.186738 2.666122 37 H 9.628669 7.918790 6.519318 5.651850 6.784694 38 H 11.429952 9.852356 8.138468 7.309633 8.354133 39 H 13.576099 12.119904 10.212840 9.408487 10.342407 40 H 12.356518 11.481995 9.144716 8.407722 8.939775 41 H 9.923403 9.027579 6.721287 5.935912 6.508155 42 H 3.739257 3.331431 1.083233 2.175941 2.844191 43 H 4.119998 2.786812 1.087957 2.150310 3.469317 16 17 18 19 20 16 C 0.000000 17 C 1.382815 0.000000 18 C 2.428377 1.391993 0.000000 19 C 2.810897 2.398135 1.384315 0.000000 20 C 2.389306 2.707886 2.355384 1.365731 0.000000 21 C 3.549339 4.676916 4.973808 4.270976 2.989898 22 C 4.494409 5.664760 6.081922 5.487671 4.281487 23 C 6.430123 7.627895 8.222809 7.786846 6.640896 24 C 6.543952 7.632966 7.997570 7.391920 6.289391 25 C 7.848601 8.850206 9.096796 8.428210 7.404258 26 C 8.960470 9.999963 10.340849 9.742319 8.708264 27 C 10.184848 11.162350 11.413570 10.769504 9.792589 28 C 10.425672 11.301845 11.383647 10.644081 9.750557 29 C 9.493768 10.304526 10.271601 9.460198 8.610572 30 C 8.171168 9.037951 9.071799 8.280128 7.361623 31 C 11.784394 12.613294 12.634707 11.874408 11.033871 32 H 4.727293 4.845470 5.038326 5.006137 4.811504 33 H 4.036530 5.142845 6.064763 6.027692 5.069876 34 H 1.079250 2.126778 3.392355 3.888651 3.387866 35 H 3.385505 2.127641 1.086006 2.172244 3.361266 36 H 3.947850 4.855045 4.842855 3.900769 2.686791 37 H 7.286375 8.491697 9.164924 8.798815 7.666452 38 H 8.996897 10.104826 10.582942 10.074552 8.996598 39 H 11.060056 12.062335 12.374082 11.772908 10.784036 40 H 9.912480 10.625636 10.453712 9.576787 8.820057 41 H 7.512003 8.309228 8.229646 7.364184 6.486707 42 H 4.060851 5.004853 5.089282 4.185544 2.943179 43 H 4.395979 5.619547 6.097554 5.469076 4.168910 21 22 23 24 25 21 C 0.000000 22 C 1.377011 0.000000 23 C 3.776361 2.414504 0.000000 24 C 3.516150 2.218374 1.403165 0.000000 25 C 4.792955 3.598278 2.551177 1.467620 0.000000 26 C 6.004978 4.716529 3.012206 2.499954 1.397117 27 C 7.201077 5.971525 4.393617 3.765477 2.413324 28 C 7.394837 6.315446 5.204028 4.250795 2.783396 29 C 6.455644 5.537594 4.960090 3.745656 2.413885 30 C 5.092739 4.157182 3.788528 2.470814 1.398102 31 C 8.773379 7.727957 6.606668 5.678776 4.211400 32 H 6.502273 7.732708 9.810548 9.939790 11.272921 33 H 4.633485 5.291512 6.670674 7.267417 8.716461 34 H 3.878511 4.599870 6.240621 6.583569 7.951037 35 H 6.010499 7.079950 9.171727 8.915694 9.956350 36 H 1.080685 2.083365 4.442487 3.854985 4.912749 37 H 4.819660 3.473855 1.077442 2.231913 2.933418 38 H 6.184099 4.827403 2.704275 2.736288 2.159435 39 H 8.132154 6.856277 5.044690 4.638605 3.393277 40 H 6.936896 6.178763 5.902443 4.610844 3.394541 41 H 4.465757 3.770852 4.061121 2.659480 2.142514 42 H 2.684584 3.865849 6.051975 5.870053 7.065257 43 H 2.813330 3.526896 5.233093 5.433402 6.755155 26 27 28 29 30 26 C 0.000000 27 C 1.382336 0.000000 28 C 2.403238 1.397364 0.000000 29 C 2.786017 2.424132 1.398204 0.000000 30 C 2.413032 2.784912 2.402436 1.381217 0.000000 31 C 3.707864 2.444869 1.428005 2.446494 3.707665 32 H 12.424974 13.664304 13.857728 12.840723 11.518439 33 H 9.578587 10.929121 11.475133 10.773747 9.402794 34 H 8.947634 10.226606 10.607240 9.788702 8.446985 35 H 11.196875 12.225653 12.144207 11.015427 9.868484 36 H 6.234816 7.305164 7.293935 6.206600 4.909800 37 H 2.874529 4.204755 5.250004 5.291340 4.305635 38 H 1.080145 2.124100 3.375611 3.866071 3.399012 39 H 2.140985 1.079812 2.151341 3.401708 3.864707 40 H 3.865990 3.401485 2.151837 1.079993 2.141019 41 H 3.387507 3.864500 3.385353 2.139556 1.079664 42 H 8.259832 9.409845 9.524233 8.514061 7.228866 43 H 7.752604 9.006764 9.373818 8.573694 7.248374 31 32 33 34 35 31 C 0.000000 32 H 15.211512 0.000000 33 H 12.894747 4.154483 0.000000 34 H 11.992377 5.008055 3.572097 0.000000 35 H 13.353213 5.623930 7.020460 4.248872 0.000000 36 H 8.610212 6.652928 5.402081 4.511703 5.828470 37 H 6.580052 10.666890 7.293251 6.988452 10.098947 38 H 4.566961 12.444138 9.314731 8.855347 11.466100 39 H 2.665371 14.558317 11.651745 11.033698 13.187442 40 H 2.667072 13.165249 11.393796 10.307064 11.140636 41 H 4.583051 10.754612 8.961274 7.901568 9.012586 42 H 10.847401 4.578774 3.826796 4.525483 6.122770 43 H 10.749904 5.144615 2.779537 4.438284 7.173175 36 37 38 39 40 36 H 0.000000 37 H 5.517030 0.000000 38 H 6.585577 2.202038 0.000000 39 H 8.302049 4.645035 2.446240 0.000000 40 H 6.531097 6.312939 4.946010 4.292122 0.000000 41 H 4.104315 4.787727 4.288492 4.944308 2.472314 42 H 2.671377 7.020726 8.424680 10.336709 8.856775 43 H 3.372261 6.052253 7.699802 9.820930 9.110156 41 42 43 41 H 0.000000 42 H 6.497772 0.000000 43 H 6.742257 1.779732 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356408 0.0584228 0.0556223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0822052260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0470125100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001506 -0.000798 0.000437 Rot= 1.000000 0.000013 -0.000004 -0.000054 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2397 2170. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1194 805. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591476 A.U. after 8 cycles NFock= 8 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 -0.000011556 0.000005734 0.000010012 2 9 0.000000104 -0.000001118 -0.000003357 3 9 -0.000000859 -0.000005926 -0.000004860 4 8 -0.000006732 -0.000013620 0.000008169 5 1 0.000004177 0.000002275 -0.000006171 6 7 0.000002053 0.000003501 -0.000015701 7 7 0.000000725 -0.000012254 -0.000003359 8 7 -0.000000942 -0.000011737 -0.000009625 9 7 0.000001247 0.000001577 -0.000012947 10 7 0.000005606 0.000000975 0.000002517 11 6 -0.000003560 0.000011123 -0.000011178 12 6 -0.000003635 0.000009202 0.000023727 13 6 -0.000018311 -0.000002731 0.000010487 14 6 0.000004009 0.000020218 0.000000979 15 6 0.000009109 -0.000016599 0.000016561 16 6 0.000000462 0.000013085 -0.000002760 17 6 -0.000007110 0.000006651 -0.000005310 18 6 0.000004245 -0.000005664 0.000005282 19 6 0.000000177 0.000007218 0.000006706 20 6 0.000001762 0.000010561 -0.000003566 21 6 0.000000277 -0.000007607 -0.000016621 22 6 0.000002255 -0.000005213 0.000010126 23 6 0.000011665 0.000002738 -0.000016024 24 6 -0.000010502 -0.000004865 0.000019063 25 6 0.000002289 0.000006840 -0.000002358 26 6 0.000002332 -0.000003892 -0.000009457 27 6 -0.000000870 0.000006845 0.000008744 28 6 0.000006254 -0.000005954 -0.000004857 29 6 0.000000714 0.000004567 0.000006503 30 6 0.000006445 -0.000010310 -0.000004885 31 6 -0.000001829 -0.000002705 0.000002469 32 1 -0.000001235 -0.000001083 -0.000003690 33 1 -0.000003922 -0.000000472 0.000001551 34 1 -0.000005597 -0.000000098 0.000001226 35 1 -0.000005127 0.000001320 0.000001594 36 1 0.000001221 0.000002888 0.000002971 37 1 0.000000363 -0.000003579 -0.000000831 38 1 -0.000000574 -0.000000830 -0.000000410 39 1 0.000001759 -0.000000988 -0.000000488 40 1 0.000003764 -0.000001578 0.000000720 41 1 0.000001726 0.000001300 0.000000893 42 1 0.000006752 -0.000000033 -0.000001062 43 1 0.000000869 0.000000236 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023727 RMS 0.000007269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021515 RMS 0.000003828 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.58D-08 DEPred=-2.10D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.48D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00440 0.00593 0.00996 0.01125 Eigenvalues --- 0.01263 0.01550 0.01581 0.01694 0.01839 Eigenvalues --- 0.01851 0.01906 0.02001 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02231 0.02253 0.02258 0.02267 Eigenvalues --- 0.02292 0.02344 0.02394 0.02440 0.02505 Eigenvalues --- 0.02538 0.02575 0.02601 0.03615 0.05176 Eigenvalues --- 0.05480 0.05583 0.06146 0.06696 0.07600 Eigenvalues --- 0.07867 0.08385 0.09328 0.12038 0.12752 Eigenvalues --- 0.15811 0.15877 0.15954 0.15998 0.16001 Eigenvalues --- 0.16005 0.16007 0.16040 0.16087 0.16149 Eigenvalues --- 0.16355 0.16440 0.19778 0.21984 0.22042 Eigenvalues --- 0.22948 0.23000 0.23389 0.23681 0.23795 Eigenvalues --- 0.23916 0.24050 0.24960 0.24980 0.25031 Eigenvalues --- 0.25171 0.25340 0.25868 0.25880 0.27116 Eigenvalues --- 0.28240 0.28400 0.32565 0.33877 0.34885 Eigenvalues --- 0.35051 0.35275 0.35483 0.35762 0.35808 Eigenvalues --- 0.35878 0.35922 0.35950 0.36080 0.36195 Eigenvalues --- 0.36326 0.36432 0.36976 0.37786 0.40218 Eigenvalues --- 0.41280 0.41621 0.42231 0.42531 0.42960 Eigenvalues --- 0.43860 0.45274 0.46022 0.46179 0.46803 Eigenvalues --- 0.47204 0.47258 0.47445 0.48021 0.49494 Eigenvalues --- 0.50423 0.50983 0.52306 0.52521 0.54039 Eigenvalues --- 0.54449 0.54992 0.55862 0.56658 0.57829 Eigenvalues --- 0.61124 0.74188 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.04489797D-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: 1.85399 -0.85399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089644 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33874 -0.00001 0.00005 -0.00003 0.00003 3.33876 R2 3.17042 -0.00001 0.00000 -0.00003 -0.00003 3.17039 R3 2.54876 0.00000 -0.00002 0.00001 -0.00001 2.54875 R4 2.60170 -0.00001 0.00004 -0.00001 0.00003 2.60173 R5 1.82363 -0.00001 -0.00001 -0.00000 -0.00001 1.82361 R6 2.66056 0.00001 0.00003 0.00002 0.00005 2.66061 R7 2.56485 0.00000 0.00001 0.00000 0.00001 2.56485 R8 2.49012 0.00002 -0.00002 0.00002 0.00001 2.49012 R9 2.55377 0.00001 -0.00000 0.00000 -0.00000 2.55377 R10 2.48888 0.00000 -0.00001 0.00000 -0.00000 2.48888 R11 2.53991 -0.00002 0.00001 -0.00002 -0.00001 2.53989 R12 2.71932 0.00001 -0.00000 0.00002 0.00002 2.71933 R13 2.53277 -0.00000 -0.00004 0.00000 -0.00003 2.53273 R14 2.51956 0.00001 0.00001 0.00000 0.00001 2.51957 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92183 -0.00001 -0.00007 0.00000 -0.00007 2.92176 R19 2.04701 0.00000 -0.00001 0.00000 -0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05594 R21 2.94018 -0.00001 -0.00001 -0.00003 -0.00003 2.94015 R22 2.78198 -0.00001 0.00003 -0.00002 0.00001 2.78200 R23 2.63452 0.00000 -0.00000 0.00000 -0.00000 2.63452 R24 2.62775 0.00001 0.00002 0.00001 0.00003 2.62777 R25 2.61314 0.00000 -0.00001 0.00000 -0.00000 2.61314 R26 2.03949 0.00000 -0.00000 0.00000 0.00000 2.03949 R27 2.63049 -0.00000 0.00002 -0.00001 0.00001 2.63050 R28 2.61598 0.00000 -0.00001 0.00001 0.00000 2.61598 R29 2.05225 0.00000 -0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 -0.00003 0.00000 -0.00002 2.58084 R31 2.60217 0.00000 0.00001 -0.00000 0.00000 2.60218 R32 2.04220 0.00000 -0.00000 0.00001 0.00000 2.04220 R33 2.65160 0.00000 -0.00001 0.00001 -0.00000 2.65160 R34 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R35 2.77340 -0.00001 0.00001 -0.00001 -0.00000 2.77340 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00001 2.64016 R37 2.64203 -0.00001 0.00001 -0.00001 0.00000 2.64203 R38 2.61224 0.00001 0.00000 0.00001 0.00001 2.61225 R39 2.04118 0.00000 -0.00001 0.00000 -0.00001 2.04117 R40 2.64064 -0.00000 0.00000 -0.00001 -0.00000 2.64063 R41 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64222 0.00000 0.00000 -0.00000 0.00000 2.64223 R43 2.69854 0.00000 -0.00001 0.00001 -0.00001 2.69853 R44 2.61012 0.00001 -0.00001 0.00001 0.00000 2.61012 R45 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55284 0.00000 -0.00000 -0.00000 -0.00001 1.55284 A2 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78503 0.00001 -0.00000 0.00002 0.00001 1.78505 A5 1.91585 -0.00000 0.00000 -0.00001 -0.00001 1.91584 A6 2.10696 0.00001 -0.00002 0.00002 -0.00000 2.10696 A7 2.25361 -0.00000 0.00004 -0.00001 0.00003 2.25364 A8 1.95728 -0.00000 0.00003 -0.00001 0.00002 1.95730 A9 2.01042 -0.00001 0.00000 -0.00001 -0.00001 2.01041 A10 2.15088 0.00000 0.00001 -0.00000 0.00000 2.15088 A11 2.12186 0.00001 -0.00001 0.00002 0.00001 2.12187 A12 1.92451 0.00000 -0.00000 0.00001 0.00001 1.92451 A13 2.21958 0.00000 0.00001 0.00000 0.00001 2.21959 A14 2.13909 -0.00000 -0.00001 -0.00001 -0.00002 2.13907 A15 1.93027 -0.00000 -0.00001 -0.00000 -0.00001 1.93025 A16 1.87870 -0.00000 -0.00002 -0.00000 -0.00003 1.87868 A17 1.91748 -0.00000 0.00002 -0.00001 0.00001 1.91749 A18 1.92783 0.00001 0.00001 0.00003 0.00004 1.92786 A19 1.88806 0.00000 0.00001 0.00001 0.00002 1.88808 A20 1.92178 -0.00000 -0.00001 -0.00002 -0.00003 1.92176 A21 1.83143 -0.00000 -0.00003 0.00001 -0.00002 1.83141 A22 1.95213 0.00000 -0.00001 0.00001 0.00000 1.95214 A23 1.95697 -0.00000 -0.00001 -0.00003 -0.00004 1.95693 A24 1.91906 0.00000 0.00006 0.00001 0.00007 1.91913 A25 1.94985 0.00000 0.00012 -0.00000 0.00012 1.94997 A26 1.85617 -0.00001 -0.00012 -0.00000 -0.00012 1.85604 A27 2.09241 0.00001 0.00001 0.00002 0.00004 2.09245 A28 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.06281 -0.00001 -0.00001 -0.00002 -0.00004 2.06277 A30 2.06559 0.00001 0.00001 0.00001 0.00002 2.06561 A31 2.13939 -0.00000 -0.00004 0.00001 -0.00003 2.13937 A32 2.07662 -0.00000 0.00003 -0.00002 0.00001 2.07663 A33 2.06191 -0.00000 0.00001 -0.00001 0.00001 2.06192 A34 2.08883 0.00000 0.00000 0.00001 0.00002 2.08885 A35 2.13149 -0.00000 -0.00001 -0.00001 -0.00002 2.13147 A36 2.08547 0.00000 0.00001 0.00001 0.00002 2.08549 A37 2.05589 -0.00000 -0.00003 -0.00001 -0.00004 2.05585 A38 2.14094 0.00000 0.00001 0.00000 0.00001 2.14096 A39 2.05683 -0.00000 -0.00002 -0.00002 -0.00003 2.05680 A40 2.03541 -0.00001 -0.00001 -0.00001 -0.00003 2.03538 A41 2.08704 0.00000 -0.00001 -0.00000 -0.00001 2.08704 A42 2.15978 0.00000 0.00002 0.00001 0.00004 2.15982 A43 2.22634 0.00000 0.00002 -0.00001 0.00001 2.22634 A44 2.04279 0.00000 -0.00004 0.00002 -0.00002 2.04277 A45 2.01402 -0.00000 0.00002 -0.00001 0.00001 2.01403 A46 1.96817 0.00000 -0.00002 0.00001 -0.00001 1.96816 A47 2.19327 0.00000 -0.00002 -0.00000 -0.00002 2.19325 A48 2.12041 -0.00000 0.00004 -0.00001 0.00003 2.12044 A49 1.95289 0.00000 0.00001 0.00001 0.00002 1.95291 A50 2.10038 -0.00000 -0.00004 -0.00001 -0.00005 2.10033 A51 2.22989 0.00000 0.00003 -0.00000 0.00003 2.22992 A52 1.99356 -0.00001 -0.00001 -0.00001 -0.00003 1.99354 A53 2.10097 0.00000 -0.00001 0.00000 -0.00001 2.10096 A54 2.18861 0.00001 0.00003 0.00001 0.00004 2.18865 A55 2.12093 -0.00000 0.00003 -0.00001 0.00001 2.12094 A56 2.07883 0.00000 -0.00001 0.00001 -0.00000 2.07883 A57 2.08343 0.00000 -0.00001 0.00001 -0.00001 2.08342 A58 2.10340 -0.00000 0.00001 -0.00000 0.00000 2.10341 A59 2.10800 0.00000 0.00002 -0.00000 0.00002 2.10802 A60 2.07177 0.00000 -0.00002 0.00000 -0.00002 2.07175 A61 2.08856 -0.00000 0.00000 -0.00000 0.00000 2.08856 A62 2.09994 -0.00000 -0.00000 -0.00000 -0.00001 2.09993 A63 2.09469 0.00000 -0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 -0.00001 0.00001 -0.00000 2.09884 A65 2.09154 -0.00000 -0.00000 -0.00000 -0.00001 2.09153 A66 2.09281 -0.00000 0.00001 -0.00000 0.00001 2.09282 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10438 0.00000 0.00001 -0.00000 0.00001 2.10439 A71 2.07936 0.00000 -0.00001 0.00001 0.00000 2.07936 A72 2.09944 -0.00000 -0.00000 -0.00001 -0.00001 2.09943 A73 3.14185 0.00000 -0.00002 0.00002 0.00000 3.14185 A74 3.14120 0.00000 -0.00004 0.00003 -0.00001 3.14119 D1 -0.00569 -0.00000 0.00003 -0.00013 -0.00010 -0.00579 D2 3.08078 -0.00000 -0.00005 -0.00002 -0.00007 3.08071 D3 0.00193 0.00000 -0.00001 0.00013 0.00012 0.00205 D4 3.13720 0.00000 0.00012 0.00004 0.00017 3.13737 D5 -2.85000 0.00000 -0.00015 0.00023 0.00008 -2.84992 D6 -0.77002 0.00001 -0.00011 0.00026 0.00015 -0.76987 D7 1.31336 0.00000 -0.00028 0.00025 -0.00003 1.31334 D8 0.00320 0.00000 -0.00001 -0.00006 -0.00007 0.00313 D9 3.13684 -0.00000 0.00001 0.00001 0.00002 3.13686 D10 -0.01135 -0.00000 0.00003 0.00002 0.00004 -0.01131 D11 3.13330 -0.00000 -0.00002 0.00001 -0.00000 3.13330 D12 -0.01284 0.00000 0.00002 -0.00005 -0.00003 -0.01287 D13 -3.04060 0.00000 -0.00019 -0.00002 -0.00021 -3.04081 D14 0.00596 -0.00000 -0.00001 0.00007 0.00006 0.00602 D15 -3.12782 0.00000 -0.00003 0.00000 -0.00002 -3.12785 D16 0.01602 0.00000 -0.00003 0.00002 -0.00001 0.01601 D17 -3.12847 0.00000 0.00001 0.00003 0.00003 -3.12844 D18 3.03141 0.00000 0.00020 -0.00001 0.00019 3.03160 D19 -0.11308 0.00000 0.00024 -0.00000 0.00023 -0.11284 D20 1.75913 0.00000 0.00017 -0.00005 0.00013 1.75926 D21 -0.34836 -0.00000 0.00019 -0.00008 0.00011 -0.34825 D22 -2.44103 0.00000 0.00020 -0.00005 0.00015 -2.44088 D23 -1.24424 0.00000 -0.00008 -0.00001 -0.00009 -1.24434 D24 2.93146 -0.00000 -0.00007 -0.00005 -0.00011 2.93134 D25 0.83878 0.00000 -0.00006 -0.00001 -0.00007 0.83871 D26 0.00801 0.00000 -0.00004 0.00009 0.00005 0.00805 D27 -3.08108 -0.00000 0.00003 -0.00001 0.00002 -3.08105 D28 -0.00662 0.00000 0.00003 0.00001 0.00004 -0.00657 D29 -3.13874 -0.00000 -0.00001 -0.00004 -0.00005 -3.13879 D30 1.21161 -0.00000 0.00001 0.00001 0.00002 1.21163 D31 -0.89042 -0.00000 0.00001 -0.00002 -0.00001 -0.89043 D32 -2.94710 0.00000 0.00005 -0.00003 0.00002 -2.94707 D33 -2.99358 0.00000 -0.00002 0.00002 -0.00000 -2.99359 D34 1.18757 -0.00000 -0.00002 -0.00001 -0.00003 1.18754 D35 -0.86911 0.00000 0.00002 -0.00001 0.00000 -0.86910 D36 -0.88908 0.00000 -0.00002 0.00002 0.00000 -0.88908 D37 -2.99111 -0.00000 -0.00002 -0.00001 -0.00003 -2.99114 D38 1.23539 0.00000 0.00002 -0.00001 0.00001 1.23540 D39 -0.06885 -0.00000 0.00012 -0.00003 0.00008 -0.06877 D40 -3.12342 -0.00000 0.00012 -0.00009 0.00003 -3.12339 D41 1.95859 -0.00000 0.00011 -0.00000 0.00010 1.95869 D42 -1.09597 -0.00000 0.00011 -0.00006 0.00005 -1.09593 D43 -2.21072 0.00000 0.00021 -0.00000 0.00021 -2.21051 D44 1.01791 0.00000 0.00022 -0.00006 0.00015 1.01806 D45 0.10516 -0.00000 0.00003 -0.00013 -0.00010 0.10506 D46 -3.02637 -0.00000 0.00010 -0.00013 -0.00003 -3.02639 D47 -1.94519 -0.00000 -0.00000 -0.00013 -0.00013 -1.94531 D48 1.20647 -0.00000 0.00006 -0.00012 -0.00005 1.20642 D49 2.24398 -0.00000 -0.00006 -0.00014 -0.00020 2.24377 D50 -0.88756 -0.00000 0.00000 -0.00013 -0.00013 -0.88768 D51 -3.08612 -0.00000 0.00002 -0.00008 -0.00006 -3.08618 D52 -0.00559 -0.00000 0.00001 -0.00004 -0.00003 -0.00562 D53 -0.02849 -0.00000 0.00002 -0.00002 -0.00000 -0.02850 D54 3.05204 0.00000 0.00001 0.00002 0.00003 3.05206 D55 0.04016 0.00000 -0.00002 0.00013 0.00011 0.04027 D56 3.13463 0.00001 -0.00004 0.00016 0.00012 3.13476 D57 -3.01583 0.00000 -0.00001 0.00006 0.00005 -3.01578 D58 0.07865 0.00000 -0.00003 0.00010 0.00007 0.07871 D59 3.13621 -0.00000 0.00001 -0.00002 -0.00001 3.13620 D60 -0.05238 -0.00000 -0.00002 -0.00006 -0.00007 -0.05245 D61 0.05343 -0.00000 0.00003 -0.00007 -0.00004 0.05339 D62 -3.13516 -0.00000 0.00000 -0.00010 -0.00010 -3.13526 D63 -3.10161 0.00000 -0.00000 0.00004 0.00003 -3.10158 D64 0.08401 0.00000 0.00002 0.00007 0.00009 0.08410 D65 0.08768 0.00000 0.00002 0.00007 0.00009 0.08777 D66 -3.00988 0.00000 0.00005 0.00010 0.00015 -3.00973 D67 -0.03853 -0.00000 -0.00003 0.00000 -0.00003 -0.03856 D68 3.05679 -0.00000 -0.00006 -0.00003 -0.00009 3.05670 D69 3.04890 -0.00000 0.00002 -0.00005 -0.00003 3.04887 D70 -0.04425 -0.00000 0.00004 -0.00009 -0.00005 -0.04430 D71 0.08635 -0.00000 0.00023 -0.00013 0.00011 0.08646 D72 -3.11485 -0.00000 0.00015 -0.00001 0.00014 -3.11471 D73 -3.06516 -0.00000 0.00017 -0.00014 0.00003 -3.06513 D74 0.01682 -0.00000 0.00008 -0.00002 0.00007 0.01689 D75 0.00220 -0.00000 -0.00001 -0.00011 -0.00012 0.00208 D76 3.13378 -0.00000 0.00004 -0.00006 -0.00002 3.13375 D77 -3.13249 -0.00000 -0.00016 -0.00001 -0.00017 -3.13267 D78 -0.00092 0.00000 -0.00011 0.00004 -0.00007 -0.00099 D79 -3.08498 -0.00000 -0.00141 -0.00003 -0.00143 -3.08642 D80 0.05757 -0.00000 -0.00137 -0.00002 -0.00139 0.05618 D81 0.06720 -0.00000 -0.00146 -0.00008 -0.00154 0.06566 D82 -3.07343 -0.00000 -0.00142 -0.00008 -0.00150 -3.07493 D83 -3.13847 0.00000 0.00001 0.00000 0.00002 -3.13846 D84 0.00792 -0.00000 -0.00009 -0.00000 -0.00009 0.00783 D85 0.00215 -0.00000 -0.00003 0.00000 -0.00003 0.00213 D86 -3.13463 -0.00000 -0.00013 -0.00001 -0.00014 -3.13477 D87 3.13865 -0.00000 -0.00001 -0.00000 -0.00002 3.13864 D88 -0.00151 0.00000 -0.00002 -0.00000 -0.00002 -0.00153 D89 -0.00200 0.00000 0.00003 -0.00000 0.00003 -0.00197 D90 3.14102 0.00000 0.00002 0.00000 0.00002 3.14105 D91 -0.00069 0.00000 0.00001 0.00000 0.00001 -0.00067 D92 -3.14091 -0.00000 -0.00002 -0.00000 -0.00003 -3.14094 D93 3.13620 0.00000 0.00011 0.00001 0.00012 3.13632 D94 -0.00403 0.00000 0.00008 0.00001 0.00008 -0.00394 D95 -0.00096 -0.00000 0.00001 -0.00000 0.00000 -0.00096 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D97 3.13927 0.00000 0.00004 0.00000 0.00004 3.13931 D98 -0.00198 -0.00000 0.00003 -0.00000 0.00003 -0.00196 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D102 0.00002 0.00000 0.00002 0.00000 0.00002 0.00005 D103 0.00038 -0.00000 -0.00001 -0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14046 -0.00000 -0.00002 0.00000 -0.00002 -3.14048 D106 -0.00032 -0.00000 -0.00001 -0.00000 -0.00002 -0.00033 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005431 0.000006 NO RMS Displacement 0.000896 0.000004 NO Predicted change in Energy=-1.522444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233296 5.343649 7.762208 2 9 0 -0.194174 7.364720 1.412182 3 9 0 2.992146 10.101127 4.849236 4 8 0 2.755085 5.899192 5.089494 5 1 0 1.811769 5.708326 5.018943 6 7 0 4.877286 6.224317 1.533077 7 7 0 4.822159 8.232078 2.564693 8 7 0 4.703208 7.230215 3.463798 9 7 0 1.900361 7.716525 8.766826 10 7 0 -0.131228 9.170042 15.926029 11 6 0 4.927622 7.576511 1.427259 12 6 0 4.726432 6.045298 2.829832 13 6 0 4.437484 7.513656 4.849366 14 6 0 2.941844 7.292203 5.172684 15 6 0 2.057681 8.057280 4.146230 16 6 0 1.276804 7.346429 3.236006 17 6 0 0.554845 8.056987 2.294700 18 6 0 0.538077 9.448679 2.270713 19 6 0 1.344548 10.155093 3.146450 20 6 0 2.096151 9.443014 4.037082 21 6 0 2.587208 7.820846 6.500107 22 6 0 2.230862 7.104795 7.621022 23 6 0 1.795000 5.502467 9.373838 24 6 0 1.660054 6.847730 9.749239 25 6 0 1.278661 7.323733 11.084106 26 6 0 1.084859 6.438497 12.147462 27 6 0 0.722160 6.909284 13.395531 28 6 0 0.549214 8.281683 13.593602 29 6 0 0.742690 9.175943 12.536320 30 6 0 1.104821 8.695144 11.293157 31 6 0 0.173810 8.771923 14.881207 32 1 0 5.052014 8.091139 0.489022 33 1 0 4.634125 5.108186 3.350343 34 1 0 1.258515 6.267807 3.204031 35 1 0 -0.148138 9.935041 1.583711 36 1 0 2.595390 8.894890 6.619460 37 1 0 1.645942 4.628437 9.985995 38 1 0 1.219140 5.375203 12.013015 39 1 0 0.573797 6.222271 14.215282 40 1 0 0.608150 10.235785 12.694479 41 1 0 1.256052 9.375901 10.468918 42 1 0 4.715952 8.544274 5.032862 43 1 0 5.023329 6.849684 5.481483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092261 0.000000 3 F 5.629819 5.427144 0.000000 4 O 2.779262 4.936448 4.215469 0.000000 5 H 2.799318 4.447041 4.551790 0.965014 0.000000 6 N 6.824099 5.199504 5.438779 4.154219 4.670642 7 N 6.485322 5.219596 3.472957 4.011205 4.631966 8 N 5.304331 5.311456 3.617915 2.865256 3.618707 9 N 2.598200 7.655170 4.714428 4.189991 4.252921 10 N 9.320956 14.625829 11.546329 11.681599 11.607034 11 C 7.237172 5.126195 4.672224 4.576601 5.108703 12 C 5.571030 5.288002 4.851339 3.002270 3.660739 13 C 4.248767 5.769633 2.963783 2.344060 3.190979 14 C 3.317310 4.897065 2.827932 1.407935 1.951762 15 C 4.524371 3.609087 2.354729 2.456311 2.517873 16 C 5.041083 2.343169 3.623985 2.777630 2.479604 17 C 6.330328 1.348740 4.079779 4.160289 3.810192 18 C 7.062688 2.369842 3.618967 5.045741 4.813034 19 C 6.726448 3.627882 2.370015 4.886485 4.847501 20 C 5.540774 4.056475 1.376777 3.755055 3.872056 21 C 2.802617 5.816452 2.844122 2.389721 2.694048 22 C 1.766798 6.670686 4.152151 2.852530 2.982714 23 C 1.677700 8.415032 6.561468 4.408488 4.359791 24 C 2.557178 8.556399 6.030679 4.879759 4.867953 25 C 3.983348 9.783508 7.037297 6.335970 6.299202 26 C 4.663481 10.850809 8.385506 7.272925 7.202593 27 C 6.038963 12.026959 9.401056 8.610652 8.532103 28 C 6.743392 12.238482 9.259710 9.102856 9.041073 29 C 6.300836 11.309495 8.062709 8.381053 8.347350 30 C 4.997357 10.054405 6.860240 7.001868 6.984742 31 C 8.165457 13.547334 10.504773 10.525836 10.456233 32 H 8.270013 5.376095 5.224421 5.589709 6.057818 33 H 5.028317 5.671057 5.465550 2.679762 3.333179 34 H 4.751973 2.554260 4.517357 2.435276 1.978134 35 H 8.057664 2.576449 4.533500 6.083362 5.788538 36 H 3.748106 6.102363 2.178558 3.367567 3.651015 37 H 2.408680 9.186051 7.625543 5.178875 5.085791 38 H 4.370224 10.878110 8.763425 7.111177 7.027035 39 H 6.720720 12.876891 10.421936 9.388419 9.293512 40 H 7.134521 11.669488 8.200573 9.013943 8.992243 41 H 4.953821 9.390019 5.926280 6.578208 6.592584 42 H 4.884354 6.213695 2.330025 3.293124 4.059196 43 H 3.905654 6.636777 3.885527 2.490385 3.439586 6 7 8 9 10 6 N 0.000000 7 N 2.257958 0.000000 8 N 2.183991 1.351395 0.000000 9 N 7.963409 6.875256 6.017852 0.000000 10 N 15.521583 14.280795 13.507105 7.582497 0.000000 11 C 1.357262 1.317060 2.077926 7.940601 15.438446 12 C 1.317717 2.204874 1.344054 6.784362 14.313324 13 C 3.585191 2.425663 1.439009 4.671684 12.095833 14 C 4.258292 3.349711 2.454900 3.765978 11.340391 15 C 4.258931 3.189694 2.854568 4.635813 12.033005 16 C 4.137943 3.715451 3.435934 5.578151 12.897473 17 C 4.756285 4.279430 4.388537 6.619270 13.693893 18 C 5.456129 4.463171 4.867581 6.859712 13.674547 19 C 5.525777 4.016243 4.465000 6.151761 12.902165 20 C 4.936067 3.326471 3.467258 5.038807 12.098876 21 C 5.697784 4.544403 3.747729 2.370792 9.902435 22 C 6.696408 5.792413 4.838465 1.340265 8.877941 23 C 8.455713 7.935926 6.809652 2.298177 7.751945 24 C 8.845595 7.970761 6.993844 1.333300 6.837730 25 C 10.265523 9.271562 8.354960 2.431169 5.370369 26 C 11.273578 10.440968 9.440620 3.705011 4.818482 27 C 12.587775 11.656193 10.704722 4.844039 3.498959 28 C 12.977720 11.827821 10.998827 5.044083 2.586966 29 C 12.119337 10.815096 10.088717 4.204663 3.500556 30 C 10.751541 9.498374 8.740324 2.823638 4.818386 31 C 14.380040 13.175550 12.379400 6.440537 1.158964 32 H 2.146067 2.093109 3.116432 8.865398 16.319657 33 H 2.146469 3.226655 2.126182 6.604179 14.048314 34 H 3.986161 4.119061 3.586031 5.784067 13.122636 35 H 6.247153 5.344741 5.863989 7.792003 14.362715 36 H 6.181448 4.673217 4.143941 2.546132 9.701668 37 H 9.189137 8.840267 7.658667 3.329774 7.685604 38 H 11.132480 10.507819 9.416417 4.059999 5.615690 39 H 13.392473 12.562807 11.561245 5.803296 3.480383 40 H 12.605327 11.152815 10.536053 4.841791 3.482155 41 H 10.143720 8.746555 8.096824 2.462881 5.634446 42 H 4.201990 2.490102 2.046674 4.749232 11.939339 43 H 4.000290 3.234061 2.078061 4.614955 11.876112 11 12 13 14 15 11 C 0.000000 12 C 2.086217 0.000000 13 C 3.457601 2.513580 0.000000 14 C 4.248806 3.198200 1.546128 0.000000 15 C 3.982524 3.592103 2.540352 1.555858 0.000000 16 C 4.080805 3.709158 3.552576 2.554608 1.394126 17 C 4.483803 4.662123 4.679360 3.816471 2.384677 18 C 4.846084 5.425673 5.059559 4.341649 2.786172 19 C 4.737417 5.331773 4.409464 3.853975 2.430831 20 C 4.279280 4.463217 3.140712 2.575030 1.390558 21 C 5.592050 4.604320 2.498565 1.472169 2.424259 22 C 6.771834 5.505080 3.566290 2.556360 3.607132 23 C 8.789943 7.191104 5.612348 4.708302 5.824428 24 C 8.970144 7.610832 5.671537 4.773406 5.745853 25 C 10.326350 9.036291 6.991867 6.141016 7.019906 26 C 11.444853 10.011688 8.102979 7.268063 8.221104 27 C 12.703175 11.332020 9.338406 8.525775 9.415470 28 C 12.949426 11.760498 9.600530 8.809972 9.569674 29 C 11.978442 10.949294 8.689301 7.912515 8.565875 30 C 10.639600 9.579437 7.350170 6.542407 7.238327 31 C 14.319095 13.168011 10.972693 10.203284 10.922427 32 H 1.077313 3.125837 4.441142 5.198827 4.726769 33 H 3.142773 1.075933 2.841130 3.309784 3.996080 34 H 4.281585 3.495137 3.790133 2.785423 2.174539 35 H 5.599149 6.359587 6.128257 5.423404 3.867574 36 H 5.842635 5.198345 2.904195 2.186732 2.666006 37 H 9.628735 7.918813 6.519368 5.651812 6.784493 38 H 11.430521 9.852968 8.139322 7.309769 8.353621 39 H 13.576571 12.120403 10.213527 9.408559 10.341904 40 H 12.356368 11.481798 9.144374 8.407627 8.939775 41 H 9.923196 9.027297 6.720776 5.935805 6.508283 42 H 3.739217 3.331416 1.083231 2.175934 2.844237 43 H 4.119973 2.786833 1.087954 2.150292 3.469330 16 17 18 19 20 16 C 0.000000 17 C 1.382813 0.000000 18 C 2.428365 1.392000 0.000000 19 C 2.810908 2.398158 1.384316 0.000000 20 C 2.389293 2.707876 2.355352 1.365719 0.000000 21 C 3.549167 4.676720 4.973585 4.270823 2.989826 22 C 4.494106 5.664398 6.081539 5.487410 4.281361 23 C 6.429752 7.627434 8.222337 7.786540 6.640751 24 C 6.543531 7.632427 7.997007 7.391551 6.289231 25 C 7.848133 8.849589 9.096139 8.427771 7.404066 26 C 8.959646 9.998867 10.339745 9.741599 8.707934 27 C 10.184041 11.161257 11.412449 10.768765 9.792253 28 C 10.425157 11.301138 11.382874 10.643552 9.750323 29 C 9.493590 10.304277 10.271267 9.459948 8.610472 30 C 8.171065 9.037806 9.071577 8.279961 7.361567 31 C 11.783860 12.612553 12.633893 11.873850 11.033623 32 H 4.727866 4.846253 5.039143 5.006709 4.811800 33 H 4.036633 5.142989 6.064906 6.027783 5.069877 34 H 1.079251 2.126781 3.392353 3.888664 3.387853 35 H 3.385476 2.127623 1.086007 2.172254 3.361243 36 H 3.947679 4.854839 4.842605 3.900579 2.686701 37 H 7.286021 8.491258 9.164479 8.798531 7.666317 38 H 8.995829 10.103410 10.581563 10.073681 8.996207 39 H 11.059044 12.060962 12.372700 11.772008 10.783622 40 H 9.912527 10.625695 10.453675 9.576724 8.820043 41 H 7.512271 8.309577 8.229905 7.364340 6.486816 42 H 4.060944 5.004977 5.089406 4.185649 2.943242 43 H 4.396063 5.619654 6.097647 5.469145 4.168936 21 22 23 24 25 21 C 0.000000 22 C 1.377013 0.000000 23 C 3.776349 2.414497 0.000000 24 C 3.516167 2.218380 1.403164 0.000000 25 C 4.792960 3.598273 2.551202 1.467620 0.000000 26 C 6.005045 4.716560 3.012216 2.499959 1.397114 27 C 7.201127 5.971546 4.393647 3.765485 2.413327 28 C 7.394827 6.315435 5.204079 4.250801 2.783403 29 C 6.455572 5.537550 4.960149 3.745658 2.413892 30 C 5.092661 4.157133 3.788577 2.470810 1.398103 31 C 8.773363 7.727941 6.606717 5.678780 4.211405 32 H 6.502420 7.732865 9.810674 9.939974 11.273105 33 H 4.633509 5.291580 6.670726 7.267529 8.716586 34 H 3.878333 4.599545 6.240199 6.583107 7.950532 35 H 6.010232 7.079482 9.171128 8.914982 9.955511 36 H 1.080686 2.083374 4.442494 3.855027 4.912776 37 H 4.819635 3.473842 1.077443 2.231931 2.933490 38 H 6.184249 4.827490 2.704267 2.736315 2.159440 39 H 8.132232 6.856309 5.044703 4.638609 3.393275 40 H 6.936775 6.178694 5.902505 4.610841 3.394545 41 H 4.465606 3.770768 4.061177 2.659475 2.142514 42 H 2.684717 3.866051 6.052159 5.870348 7.065568 43 H 2.813438 3.527121 5.233309 5.433724 6.755489 26 27 28 29 30 26 C 0.000000 27 C 1.382341 0.000000 28 C 2.403241 1.397362 0.000000 29 C 2.786019 2.424131 1.398206 0.000000 30 C 2.413025 2.784906 2.402436 1.381217 0.000000 31 C 3.707863 2.444861 1.428002 2.446499 3.707665 32 H 12.425328 13.664640 13.857905 12.840734 11.518441 33 H 9.578952 10.929466 11.475275 10.773675 9.402688 34 H 8.946746 10.225744 10.606696 9.788511 8.446866 35 H 11.195488 12.224227 12.143203 11.014965 9.868161 36 H 6.234932 7.305256 7.293937 6.206506 4.909698 37 H 2.874556 4.204827 5.250128 5.291487 4.305763 38 H 1.080140 2.124087 3.375601 3.866067 3.399010 39 H 2.140985 1.079810 2.151340 3.401708 3.864699 40 H 3.865989 3.401482 2.151839 1.079991 2.141018 41 H 3.387501 3.864493 3.385349 2.139550 1.079663 42 H 8.260549 9.410516 9.524544 8.513971 7.228715 43 H 7.753444 9.007539 9.374156 8.573568 7.248171 31 32 33 34 35 31 C 0.000000 32 H 15.211685 0.000000 33 H 12.894891 4.154491 0.000000 34 H 11.991815 5.008637 3.572236 0.000000 35 H 13.352150 5.624935 7.020652 4.248849 0.000000 36 H 8.610205 6.653066 5.402101 4.511536 5.828176 37 H 6.580179 10.666965 7.293235 6.988038 10.098374 38 H 4.566941 12.444663 9.315326 8.854179 11.464377 39 H 2.665364 14.558754 11.652225 11.032614 13.185691 40 H 2.667082 13.165129 11.393578 10.307105 11.140538 41 H 4.583049 10.754453 8.960964 7.901825 9.012840 42 H 10.847709 4.578728 3.826783 4.525572 6.122928 43 H 10.750240 5.144580 2.779578 4.438377 7.173293 36 37 38 39 40 36 H 0.000000 37 H 5.517031 0.000000 38 H 6.585794 2.201960 0.000000 39 H 8.302183 4.645069 2.446216 0.000000 40 H 6.530924 6.313101 4.946004 4.292122 0.000000 41 H 4.104086 4.787865 4.288494 4.944300 2.472306 42 H 2.671518 7.020846 8.425748 10.337601 8.856389 43 H 3.372350 6.052380 7.701094 9.821976 9.109708 41 42 43 41 H 0.000000 42 H 6.497170 0.000000 43 H 6.741561 1.779713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356072 0.0584241 0.0556245 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0785818207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0433896015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001228 -0.000688 0.000382 Rot= 1.000000 0.000012 -0.000004 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 904 560. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591478 A.U. after 7 cycles NFock= 7 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 -0.000001295 0.000011389 0.000007647 2 9 -0.000001810 -0.000001334 -0.000004986 3 9 -0.000006173 -0.000010212 -0.000007726 4 8 0.000000743 -0.000001511 0.000004776 5 1 -0.000002341 0.000001652 -0.000006726 6 7 0.000008291 0.000004696 -0.000013075 7 7 0.000009346 -0.000005215 -0.000000672 8 7 0.000002393 -0.000007601 -0.000010882 9 7 0.000002291 0.000006938 -0.000002546 10 7 0.000006906 -0.000000392 -0.000000762 11 6 -0.000016496 0.000004109 -0.000008107 12 6 -0.000007094 0.000005558 0.000022417 13 6 -0.000013346 0.000002466 0.000005500 14 6 -0.000009247 -0.000000585 0.000008946 15 6 0.000006061 -0.000003543 0.000008190 16 6 0.000000429 0.000003983 -0.000001241 17 6 -0.000002550 0.000011506 0.000002801 18 6 0.000000162 -0.000008312 0.000001125 19 6 -0.000005411 0.000006534 -0.000000541 20 6 0.000015899 0.000007539 0.000011023 21 6 0.000005065 -0.000000948 -0.000019938 22 6 -0.000001737 -0.000017604 0.000001536 23 6 0.000000779 -0.000003186 -0.000010039 24 6 -0.000003887 -0.000001273 0.000013588 25 6 0.000002474 0.000006539 -0.000003354 26 6 0.000000797 -0.000001920 -0.000003040 27 6 0.000000759 0.000005289 0.000003189 28 6 0.000006967 -0.000005418 -0.000006243 29 6 0.000001297 0.000000740 0.000006156 30 6 0.000004640 -0.000007648 -0.000003991 31 6 -0.000004033 -0.000000074 0.000006996 32 1 -0.000000666 -0.000000722 -0.000003107 33 1 -0.000002699 -0.000002135 0.000000116 34 1 -0.000006329 -0.000000093 -0.000002198 35 1 -0.000003406 0.000003835 0.000001196 36 1 0.000001956 0.000003382 0.000004139 37 1 -0.000000510 -0.000002630 -0.000000405 38 1 0.000000036 -0.000001747 -0.000001085 39 1 0.000001578 -0.000001494 0.000000743 40 1 0.000003468 -0.000000266 0.000001115 41 1 0.000001932 0.000001208 0.000000706 42 1 0.000004188 0.000001007 0.000000069 43 1 0.000000572 -0.000002504 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022417 RMS 0.000006235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016783 RMS 0.000003343 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.93D-08 DEPred=-1.52D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.07D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00076 0.00433 0.00580 0.00819 0.01134 Eigenvalues --- 0.01260 0.01547 0.01587 0.01708 0.01839 Eigenvalues --- 0.01857 0.01917 0.01959 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02210 0.02223 Eigenvalues --- 0.02225 0.02236 0.02250 0.02253 0.02259 Eigenvalues --- 0.02277 0.02334 0.02367 0.02482 0.02505 Eigenvalues --- 0.02551 0.02589 0.03007 0.03618 0.05262 Eigenvalues --- 0.05496 0.05602 0.06143 0.06636 0.07820 Eigenvalues --- 0.08001 0.08371 0.09209 0.12047 0.12749 Eigenvalues --- 0.15813 0.15926 0.15943 0.15985 0.16001 Eigenvalues --- 0.16004 0.16008 0.16033 0.16085 0.16137 Eigenvalues --- 0.16307 0.17187 0.19746 0.22034 0.22125 Eigenvalues --- 0.22965 0.23060 0.23263 0.23649 0.23784 Eigenvalues --- 0.23943 0.24048 0.24919 0.24982 0.25045 Eigenvalues --- 0.25210 0.25307 0.25802 0.25874 0.27577 Eigenvalues --- 0.28222 0.28408 0.32427 0.33863 0.34851 Eigenvalues --- 0.34915 0.35403 0.35495 0.35767 0.35810 Eigenvalues --- 0.35877 0.35923 0.35949 0.36101 0.36188 Eigenvalues --- 0.36324 0.36459 0.36801 0.38225 0.40327 Eigenvalues --- 0.41327 0.41722 0.42215 0.42509 0.42963 Eigenvalues --- 0.43787 0.45328 0.46040 0.46218 0.46932 Eigenvalues --- 0.47013 0.47293 0.47364 0.48103 0.49471 Eigenvalues --- 0.50216 0.51207 0.52355 0.52503 0.54130 Eigenvalues --- 0.54585 0.55295 0.55988 0.57261 0.59864 Eigenvalues --- 0.60797 0.69302 1.29089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.17464965D-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: 1.83458 -0.83458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082369 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33876 -0.00001 0.00002 -0.00002 -0.00000 3.33876 R2 3.17039 -0.00001 -0.00002 -0.00001 -0.00003 3.17036 R3 2.54875 0.00001 -0.00001 0.00001 -0.00000 2.54875 R4 2.60173 -0.00001 0.00002 -0.00002 0.00000 2.60174 R5 1.82361 0.00000 -0.00001 0.00000 -0.00001 1.82360 R6 2.66061 0.00000 0.00004 -0.00001 0.00003 2.66065 R7 2.56485 -0.00000 0.00001 -0.00000 0.00001 2.56486 R8 2.49012 0.00002 0.00001 0.00001 0.00002 2.49014 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48888 0.00000 -0.00000 0.00000 -0.00000 2.48888 R11 2.53989 -0.00001 -0.00001 -0.00001 -0.00002 2.53987 R12 2.71933 0.00001 0.00001 0.00001 0.00002 2.71936 R13 2.53273 0.00000 -0.00003 0.00001 -0.00002 2.53272 R14 2.51957 0.00001 0.00001 0.00001 0.00002 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92176 -0.00000 -0.00006 0.00001 -0.00005 2.92171 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.94015 -0.00001 -0.00003 -0.00001 -0.00004 2.94010 R22 2.78200 -0.00001 0.00001 -0.00001 -0.00000 2.78199 R23 2.63452 0.00001 -0.00000 0.00000 0.00000 2.63452 R24 2.62777 -0.00000 0.00002 -0.00000 0.00002 2.62780 R25 2.61314 0.00000 -0.00000 0.00000 -0.00000 2.61314 R26 2.03949 0.00000 0.00000 0.00000 0.00000 2.03949 R27 2.63050 -0.00001 0.00001 -0.00001 0.00000 2.63050 R28 2.61598 0.00000 0.00000 0.00000 0.00001 2.61599 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58084 0.00001 -0.00002 0.00001 -0.00001 2.58083 R31 2.60218 0.00001 0.00000 0.00001 0.00001 2.60219 R32 2.04220 0.00000 0.00000 0.00000 0.00001 2.04221 R33 2.65160 0.00000 -0.00000 0.00001 0.00001 2.65160 R34 2.03607 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77340 -0.00001 -0.00000 -0.00001 -0.00001 2.77339 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61225 0.00000 0.00001 0.00000 0.00001 2.61226 R39 2.04117 0.00000 -0.00001 0.00000 -0.00001 2.04116 R40 2.64063 -0.00000 -0.00000 -0.00000 -0.00001 2.64062 R41 2.04054 0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 0.00000 2.64223 R43 2.69853 0.00001 -0.00000 0.00001 0.00000 2.69853 R44 2.61012 0.00000 0.00000 0.00000 0.00001 2.61013 R45 2.04089 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55284 0.00000 -0.00001 0.00001 0.00001 1.55285 A2 1.90675 -0.00000 0.00000 -0.00001 -0.00001 1.90675 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00001 0.00001 0.00000 0.00001 1.78506 A5 1.91584 0.00000 -0.00001 0.00001 0.00000 1.91584 A6 2.10696 0.00001 -0.00000 0.00001 0.00001 2.10696 A7 2.25364 -0.00001 0.00003 -0.00002 0.00000 2.25365 A8 1.95730 -0.00000 0.00002 0.00001 0.00002 1.95732 A9 2.01041 -0.00001 -0.00001 -0.00000 -0.00001 2.01040 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12187 0.00000 0.00001 0.00001 0.00002 2.12188 A12 1.92451 -0.00000 0.00001 -0.00001 -0.00000 1.92451 A13 2.21959 0.00000 0.00001 0.00000 0.00001 2.21961 A14 2.13907 0.00000 -0.00002 0.00001 -0.00001 2.13906 A15 1.93025 0.00000 -0.00001 0.00000 -0.00001 1.93024 A16 1.87868 -0.00000 -0.00002 0.00001 -0.00002 1.87866 A17 1.91749 -0.00000 0.00001 -0.00002 -0.00001 1.91749 A18 1.92786 0.00000 0.00003 0.00001 0.00004 1.92790 A19 1.88808 0.00000 0.00002 0.00000 0.00002 1.88810 A20 1.92176 -0.00000 -0.00002 -0.00000 -0.00002 1.92173 A21 1.83141 0.00000 -0.00002 0.00001 -0.00001 1.83140 A22 1.95214 0.00000 0.00000 -0.00001 -0.00001 1.95213 A23 1.95693 0.00000 -0.00003 0.00004 0.00001 1.95694 A24 1.91913 0.00000 0.00006 -0.00002 0.00004 1.91917 A25 1.94997 -0.00000 0.00010 -0.00004 0.00006 1.95003 A26 1.85604 -0.00000 -0.00010 0.00001 -0.00009 1.85595 A27 2.09245 0.00001 0.00003 0.00001 0.00004 2.09249 A28 2.12480 -0.00001 0.00000 -0.00001 -0.00001 2.12479 A29 2.06277 -0.00000 -0.00003 0.00000 -0.00003 2.06274 A30 2.06561 0.00000 0.00002 -0.00000 0.00002 2.06563 A31 2.13937 0.00000 -0.00002 0.00002 -0.00001 2.13936 A32 2.07663 -0.00001 0.00001 -0.00001 -0.00001 2.07662 A33 2.06192 -0.00000 0.00000 -0.00001 -0.00000 2.06191 A34 2.08885 0.00000 0.00001 0.00001 0.00002 2.08887 A35 2.13147 0.00000 -0.00002 0.00000 -0.00002 2.13145 A36 2.08549 0.00000 0.00002 -0.00000 0.00002 2.08551 A37 2.05585 -0.00000 -0.00003 0.00001 -0.00003 2.05583 A38 2.14096 -0.00000 0.00001 -0.00000 0.00001 2.14096 A39 2.05680 -0.00000 -0.00003 0.00000 -0.00003 2.05677 A40 2.03538 -0.00000 -0.00002 -0.00000 -0.00003 2.03536 A41 2.08704 0.00001 -0.00001 0.00001 0.00000 2.08704 A42 2.15982 -0.00000 0.00003 -0.00001 0.00003 2.15984 A43 2.22634 0.00001 0.00001 0.00004 0.00004 2.22639 A44 2.04277 -0.00000 -0.00002 -0.00000 -0.00002 2.04275 A45 2.01403 -0.00001 0.00001 -0.00003 -0.00002 2.01401 A46 1.96816 0.00000 -0.00001 -0.00001 -0.00001 1.96815 A47 2.19325 0.00001 -0.00002 0.00003 0.00001 2.19327 A48 2.12044 -0.00001 0.00003 -0.00003 -0.00000 2.12044 A49 1.95291 0.00000 0.00002 -0.00000 0.00001 1.95293 A50 2.10033 -0.00000 -0.00004 0.00000 -0.00004 2.10029 A51 2.22992 0.00000 0.00003 0.00001 0.00003 2.22995 A52 1.99354 -0.00000 -0.00002 -0.00001 -0.00003 1.99351 A53 2.10096 -0.00000 -0.00001 -0.00000 -0.00001 2.10095 A54 2.18865 0.00000 0.00003 0.00001 0.00004 2.18869 A55 2.12094 -0.00000 0.00001 -0.00001 0.00000 2.12094 A56 2.07883 0.00000 -0.00000 0.00000 0.00000 2.07883 A57 2.08342 0.00000 -0.00001 0.00000 -0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 0.00000 2.10341 A59 2.10802 -0.00000 0.00002 -0.00000 0.00001 2.10803 A60 2.07175 0.00000 -0.00002 0.00000 -0.00001 2.07173 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 -0.00000 -0.00001 0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00001 2.09469 A64 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09153 A66 2.09282 -0.00000 0.00001 -0.00000 0.00000 2.09282 A67 2.08775 -0.00000 -0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09402 A69 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10439 -0.00000 0.00001 -0.00000 0.00001 2.10440 A71 2.07936 0.00000 0.00000 0.00001 0.00001 2.07937 A72 2.09943 -0.00000 -0.00001 -0.00000 -0.00001 2.09942 A73 3.14185 0.00000 0.00000 0.00002 0.00002 3.14186 A74 3.14119 0.00000 -0.00001 0.00004 0.00003 3.14122 D1 -0.00579 0.00000 -0.00008 0.00022 0.00013 -0.00566 D2 3.08071 0.00000 -0.00006 0.00015 0.00010 3.08081 D3 0.00205 -0.00000 0.00010 -0.00022 -0.00011 0.00193 D4 3.13737 -0.00000 0.00014 -0.00007 0.00007 3.13744 D5 -2.84992 0.00000 0.00007 0.00023 0.00029 -2.84963 D6 -0.76987 0.00000 0.00013 0.00020 0.00033 -0.76954 D7 1.31334 0.00000 -0.00002 0.00024 0.00022 1.31355 D8 0.00313 0.00001 -0.00006 0.00020 0.00014 0.00327 D9 3.13686 -0.00000 0.00002 -0.00003 -0.00001 3.13684 D10 -0.01131 -0.00000 0.00004 -0.00010 -0.00006 -0.01137 D11 3.13330 -0.00000 -0.00000 -0.00006 -0.00007 3.13323 D12 -0.01287 0.00000 -0.00003 0.00013 0.00011 -0.01276 D13 -3.04081 0.00000 -0.00018 0.00017 -0.00001 -3.04082 D14 0.00602 -0.00001 0.00005 -0.00021 -0.00016 0.00586 D15 -3.12785 0.00000 -0.00002 0.00001 -0.00001 -3.12785 D16 0.01601 -0.00000 -0.00001 -0.00002 -0.00003 0.01598 D17 -3.12844 -0.00000 0.00003 -0.00006 -0.00003 -3.12846 D18 3.03160 -0.00000 0.00016 -0.00005 0.00010 3.03170 D19 -0.11284 -0.00000 0.00019 -0.00009 0.00011 -0.11274 D20 1.75926 0.00000 0.00011 -0.00006 0.00005 1.75931 D21 -0.34825 -0.00000 0.00009 -0.00007 0.00002 -0.34823 D22 -2.44088 -0.00000 0.00012 -0.00006 0.00006 -2.44082 D23 -1.24434 0.00000 -0.00008 -0.00002 -0.00009 -1.24443 D24 2.93134 -0.00000 -0.00009 -0.00003 -0.00013 2.93122 D25 0.83871 0.00000 -0.00006 -0.00002 -0.00008 0.83863 D26 0.00805 -0.00000 0.00004 -0.00016 -0.00012 0.00794 D27 -3.08105 -0.00000 0.00002 -0.00010 -0.00008 -3.08113 D28 -0.00657 0.00000 0.00004 -0.00001 0.00003 -0.00655 D29 -3.13879 0.00000 -0.00004 0.00005 0.00000 -3.13879 D30 1.21163 -0.00000 0.00002 -0.00007 -0.00005 1.21158 D31 -0.89043 -0.00000 -0.00001 -0.00005 -0.00006 -0.89049 D32 -2.94707 0.00000 0.00002 -0.00003 -0.00001 -2.94708 D33 -2.99359 -0.00000 -0.00000 -0.00005 -0.00005 -2.99364 D34 1.18754 -0.00000 -0.00003 -0.00003 -0.00006 1.18748 D35 -0.86910 0.00000 0.00000 -0.00001 -0.00001 -0.86911 D36 -0.88908 -0.00000 0.00000 -0.00005 -0.00005 -0.88913 D37 -2.99114 -0.00000 -0.00002 -0.00003 -0.00006 -2.99120 D38 1.23540 0.00000 0.00001 -0.00001 -0.00001 1.23540 D39 -0.06877 0.00000 0.00007 0.00004 0.00011 -0.06866 D40 -3.12339 0.00000 0.00002 0.00000 0.00002 -3.12336 D41 1.95869 0.00000 0.00009 0.00003 0.00012 1.95881 D42 -1.09593 0.00000 0.00004 -0.00000 0.00004 -1.09589 D43 -2.21051 -0.00000 0.00018 -0.00001 0.00016 -2.21034 D44 1.01806 -0.00000 0.00013 -0.00005 0.00008 1.01814 D45 0.10506 -0.00000 -0.00008 0.00005 -0.00004 0.10503 D46 -3.02639 -0.00000 -0.00002 -0.00000 -0.00003 -3.02642 D47 -1.94531 -0.00000 -0.00011 0.00003 -0.00007 -1.94539 D48 1.20642 -0.00000 -0.00004 -0.00002 -0.00006 1.20635 D49 2.24377 0.00000 -0.00017 0.00007 -0.00010 2.24367 D50 -0.88768 -0.00000 -0.00011 0.00002 -0.00009 -0.88777 D51 -3.08618 -0.00000 -0.00005 -0.00006 -0.00011 -3.08629 D52 -0.00562 -0.00000 -0.00002 -0.00003 -0.00005 -0.00567 D53 -0.02850 -0.00000 -0.00000 -0.00002 -0.00003 -0.02852 D54 3.05206 -0.00000 0.00002 0.00000 0.00003 3.05209 D55 0.04027 0.00000 0.00009 0.00006 0.00015 0.04042 D56 3.13476 0.00000 0.00010 0.00009 0.00020 3.13496 D57 -3.01578 0.00000 0.00004 0.00002 0.00006 -3.01571 D58 0.07871 0.00000 0.00006 0.00006 0.00011 0.07883 D59 3.13620 -0.00000 -0.00001 -0.00004 -0.00005 3.13615 D60 -0.05245 -0.00000 -0.00006 -0.00002 -0.00008 -0.05253 D61 0.05339 -0.00000 -0.00003 -0.00006 -0.00010 0.05330 D62 -3.13526 -0.00000 -0.00008 -0.00005 -0.00013 -3.13538 D63 -3.10158 0.00000 0.00003 0.00004 0.00007 -3.10151 D64 0.08410 0.00000 0.00007 0.00004 0.00011 0.08421 D65 0.08777 0.00000 0.00008 0.00003 0.00010 0.08788 D66 -3.00973 0.00000 0.00012 0.00002 0.00015 -3.00958 D67 -0.03856 -0.00000 -0.00003 0.00001 -0.00002 -0.03858 D68 3.05670 -0.00000 -0.00008 0.00001 -0.00007 3.05664 D69 3.04887 -0.00000 -0.00003 -0.00001 -0.00004 3.04883 D70 -0.04430 -0.00000 -0.00004 -0.00005 -0.00009 -0.04439 D71 0.08646 -0.00000 0.00009 0.00002 0.00011 0.08657 D72 -3.11471 -0.00000 0.00012 -0.00004 0.00007 -3.11464 D73 -3.06513 -0.00000 0.00003 0.00007 0.00010 -3.06503 D74 0.01689 0.00000 0.00006 0.00000 0.00006 0.01695 D75 0.00208 0.00000 -0.00010 0.00018 0.00008 0.00216 D76 3.13375 0.00000 -0.00002 0.00012 0.00010 3.13386 D77 -3.13267 -0.00000 -0.00014 0.00002 -0.00013 -3.13279 D78 -0.00099 -0.00000 -0.00006 -0.00004 -0.00010 -0.00109 D79 -3.08642 -0.00000 -0.00120 -0.00006 -0.00126 -3.08768 D80 0.05618 -0.00000 -0.00116 -0.00006 -0.00122 0.05496 D81 0.06566 -0.00000 -0.00128 -0.00000 -0.00129 0.06437 D82 -3.07493 -0.00000 -0.00125 0.00000 -0.00125 -3.07617 D83 -3.13846 0.00000 0.00001 0.00000 0.00002 -3.13844 D84 0.00783 -0.00000 -0.00008 0.00000 -0.00008 0.00775 D85 0.00213 -0.00000 -0.00002 -0.00000 -0.00003 0.00210 D86 -3.13477 -0.00000 -0.00012 -0.00001 -0.00012 -3.13489 D87 3.13864 -0.00000 -0.00001 -0.00001 -0.00002 3.13862 D88 -0.00153 -0.00000 -0.00002 -0.00000 -0.00002 -0.00155 D89 -0.00197 0.00000 0.00002 -0.00000 0.00002 -0.00195 D90 3.14105 0.00000 0.00002 0.00000 0.00002 3.14106 D91 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00066 D92 -3.14094 -0.00000 -0.00002 0.00000 -0.00002 -3.14096 D93 3.13632 0.00000 0.00010 0.00001 0.00011 3.13643 D94 -0.00394 0.00000 0.00007 0.00000 0.00007 -0.00387 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14096 -0.00000 -0.00001 -0.00001 -0.00002 3.14094 D97 3.13931 -0.00000 0.00004 -0.00000 0.00004 3.13935 D98 -0.00196 -0.00000 0.00002 -0.00000 0.00002 -0.00194 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14079 D102 0.00005 0.00000 0.00002 0.00000 0.00002 0.00007 D103 0.00037 -0.00000 -0.00001 0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14048 0.00000 -0.00002 0.00000 -0.00002 -3.14050 D106 -0.00033 -0.00000 -0.00001 -0.00000 -0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004977 0.000006 NO RMS Displacement 0.000824 0.000004 NO Predicted change in Energy=-1.087328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233969 5.343585 7.762358 2 9 0 -0.194662 7.364289 1.412775 3 9 0 2.992067 10.101079 4.849121 4 8 0 2.755600 5.899134 5.089458 5 1 0 1.812332 5.708124 5.018725 6 7 0 4.877580 6.224525 1.532932 7 7 0 4.822067 8.232307 2.564467 8 7 0 4.703320 7.230459 3.463615 9 7 0 1.900530 7.716448 8.766786 10 7 0 -0.131672 9.170266 15.925744 11 6 0 4.927532 7.576730 1.427039 12 6 0 4.726792 6.045528 2.829707 13 6 0 4.437672 7.513902 4.849210 14 6 0 2.942124 7.292195 5.172658 15 6 0 2.057697 8.057117 4.146349 16 6 0 1.276712 7.346187 3.236277 17 6 0 0.554408 8.056655 2.295169 18 6 0 0.537344 9.448346 2.271308 19 6 0 1.343927 10.154875 3.146855 20 6 0 2.095924 9.442869 4.037205 21 6 0 2.587423 7.820778 6.500086 22 6 0 2.231172 7.104718 7.621034 23 6 0 1.795405 5.502418 9.373897 24 6 0 1.660247 6.847679 9.749241 25 6 0 1.278713 7.323731 11.084045 26 6 0 1.083479 6.438427 12.147081 27 6 0 0.720652 6.909270 13.395096 28 6 0 0.549004 8.281790 13.593428 29 6 0 0.743901 9.176120 12.536466 30 6 0 1.106151 8.695262 11.293357 31 6 0 0.173453 8.772082 14.880972 32 1 0 5.051777 8.091340 0.488772 33 1 0 4.634700 5.108425 3.350274 34 1 0 1.258552 6.267561 3.204293 35 1 0 -0.149220 9.934601 1.584575 36 1 0 2.595455 8.894828 6.619425 37 1 0 1.646523 4.628370 9.986075 38 1 0 1.216642 5.375023 12.012421 39 1 0 0.571163 6.222196 14.214590 40 1 0 0.610366 10.236058 12.694825 41 1 0 1.258467 9.376080 10.469368 42 1 0 4.716011 8.544568 5.032634 43 1 0 5.023706 6.850061 5.481288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092157 0.000000 3 F 5.629867 5.427130 0.000000 4 O 2.779411 4.936469 4.215450 0.000000 5 H 2.799676 4.446773 4.551768 0.965009 0.000000 6 N 6.824257 5.200110 5.438745 4.154222 4.670457 7 N 6.485448 5.219906 3.472874 4.011180 4.631780 8 N 5.304448 5.311693 3.617800 2.865206 3.618519 9 N 2.598180 7.654759 4.714447 4.190050 4.253129 10 N 9.320977 14.625040 11.546243 11.681684 11.607266 11 C 7.237298 5.126618 4.672153 4.576563 5.108461 12 C 5.571169 5.288435 4.851268 3.002250 3.660563 13 C 4.248884 5.769748 2.963657 2.344048 3.190921 14 C 3.317394 4.897075 2.827897 1.407953 1.951769 15 C 4.524361 3.609094 2.354723 2.456301 2.517739 16 C 5.041048 2.343167 3.623967 2.777653 2.479367 17 C 6.330231 1.348739 4.079770 4.160312 3.809951 18 C 7.062522 2.369854 3.618956 5.045744 4.812811 19 C 6.726333 3.627901 2.370015 4.886498 4.847360 20 C 5.540754 4.056466 1.376779 3.755059 3.871967 21 C 2.802632 5.816280 2.844151 2.389743 2.694161 22 C 1.766797 6.670423 4.152185 2.852602 2.982937 23 C 1.677685 8.414654 6.561499 4.408602 4.360060 24 C 2.557178 8.555948 6.030715 4.879868 4.868212 25 C 3.983353 9.782942 7.037295 6.336067 6.299448 26 C 4.663486 10.849709 8.385579 7.273023 7.202640 27 C 6.038977 12.025842 9.401099 8.610750 8.532181 28 C 6.743407 12.237776 9.259658 9.102946 9.041310 29 C 6.300852 11.309294 8.062572 8.381140 8.347752 30 C 4.997367 10.054328 6.860115 7.001956 6.985177 31 C 8.165475 13.546576 10.504706 10.525923 10.456466 32 H 8.270142 5.376570 5.224376 5.589679 6.057574 33 H 5.028448 5.671470 5.465472 2.679739 3.333036 34 H 4.751960 2.554247 4.517344 2.435312 1.977829 35 H 8.057420 2.576448 4.533504 6.083353 5.788280 36 H 3.748105 6.102173 2.178605 3.367585 3.651110 37 H 2.408640 9.185679 7.625570 5.178972 5.086052 38 H 4.370238 10.876647 8.763595 7.111293 7.026918 39 H 6.720728 12.875455 10.422020 9.388513 9.293476 40 H 7.134537 11.669609 8.200353 9.014019 8.992742 41 H 4.953840 9.390461 5.926058 6.578297 6.593191 42 H 4.884487 6.213787 2.329890 3.293138 4.059182 43 H 3.905814 6.636911 3.885397 2.490401 3.439608 6 7 8 9 10 6 N 0.000000 7 N 2.257950 0.000000 8 N 2.183989 1.351395 0.000000 9 N 7.963499 6.875337 6.017927 0.000000 10 N 15.521696 14.280862 13.507207 7.582487 0.000000 11 C 1.357265 1.317060 2.077935 7.940664 15.438502 12 C 1.317726 2.204866 1.344043 6.784441 14.313449 13 C 3.585207 2.425678 1.439021 4.671779 12.095952 14 C 4.258347 3.349725 2.454883 3.765988 11.340380 15 C 4.259118 3.189794 2.854612 4.635644 12.032729 16 C 4.138329 3.715653 3.436090 5.577882 12.897030 17 C 4.756840 4.279753 4.388773 6.618883 13.693188 18 C 5.456728 4.463580 4.867851 6.859226 13.673643 19 C 5.526220 4.016578 4.465207 6.151371 12.901428 20 C 4.936268 3.326601 3.467316 5.038616 12.098506 21 C 5.697847 4.544457 3.747753 2.370788 9.902405 22 C 6.696507 5.792501 4.838539 1.340256 8.877934 23 C 8.455884 7.936077 6.809811 2.298165 7.751995 24 C 8.845750 7.970902 6.993990 1.333309 6.837732 25 C 10.265665 9.271682 8.355094 2.431167 5.370374 26 C 11.273913 10.441338 9.441035 3.705037 4.818488 27 C 12.588085 11.656525 10.705098 4.844059 3.498962 28 C 12.977846 11.827912 10.998943 5.044077 2.586968 29 C 12.119281 10.814943 10.088569 4.204631 3.500552 30 C 10.751471 9.498204 8.740145 2.823593 4.818386 31 C 14.380161 13.175632 12.379513 6.440530 1.158965 32 H 2.146070 2.093119 3.116445 8.865462 16.319691 33 H 2.146486 3.226646 2.126166 6.604247 14.048462 34 H 3.986561 4.119253 3.586202 5.783835 13.122261 35 H 6.247884 5.345249 5.864326 7.791395 14.361533 36 H 6.181507 4.673266 4.143954 2.546107 9.701580 37 H 9.189291 8.840402 7.658809 3.329777 7.685731 38 H 11.133005 10.508425 9.417093 4.060064 5.615685 39 H 13.392897 12.563284 11.561781 5.803324 3.480393 40 H 12.605133 11.152470 10.535708 4.841740 3.482150 41 H 10.143479 8.746137 8.096374 2.462805 5.634437 42 H 4.201978 2.490101 2.046672 4.749380 11.939488 43 H 4.000270 3.234054 2.078065 4.615123 11.876361 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457623 2.513583 0.000000 14 C 4.248820 3.198224 1.546104 0.000000 15 C 3.982634 3.592228 2.540350 1.555836 0.000000 16 C 4.081052 3.709456 3.552654 2.554620 1.394127 17 C 4.484216 4.662526 4.679471 3.816481 2.384690 18 C 4.846596 5.426090 5.059665 4.341634 2.786175 19 C 4.737808 5.332082 4.409537 3.853966 2.430853 20 C 4.279421 4.463345 3.140709 2.575016 1.390570 21 C 5.592090 4.604356 2.498597 1.472168 2.424158 22 C 6.771907 5.505163 3.566383 2.556393 3.607020 23 C 8.790082 7.191274 5.612525 4.708362 5.824306 24 C 8.970268 7.610985 5.671706 4.773459 5.745703 25 C 10.326454 9.036435 6.992021 6.141044 7.019707 26 C 11.445164 10.012070 8.103467 7.268153 8.220764 27 C 12.703454 11.332372 9.338844 8.525847 9.415124 28 C 12.949504 11.760633 9.600664 8.809977 9.569427 29 C 11.978321 10.949210 8.689121 7.912460 8.565762 30 C 10.639469 9.579327 7.349945 6.542351 7.238259 31 C 14.319163 13.168143 10.972823 10.203282 10.922164 32 H 1.077314 3.125850 4.441168 5.198852 4.726897 33 H 3.142788 1.075934 2.841117 3.309796 3.996182 34 H 4.281819 3.495469 3.790241 2.785454 2.174538 35 H 5.599803 6.360089 6.128393 5.423381 3.867573 36 H 5.842674 5.198372 2.904201 2.186720 2.665905 37 H 9.628860 7.918964 6.519524 5.651860 6.784376 38 H 11.431033 9.853576 8.140112 7.309937 8.353207 39 H 13.576972 12.120892 10.214145 9.408660 10.341479 40 H 12.356089 11.481553 9.143965 8.407522 8.939742 41 H 9.922873 9.026975 6.720211 5.935690 6.508379 42 H 3.739220 3.331397 1.083231 2.175942 2.844248 43 H 4.119979 2.786810 1.087953 2.150284 3.469331 16 17 18 19 20 16 C 0.000000 17 C 1.382813 0.000000 18 C 2.428354 1.392000 0.000000 19 C 2.810915 2.398174 1.384320 0.000000 20 C 2.389283 2.707868 2.355333 1.365714 0.000000 21 C 3.549035 4.676550 4.973365 4.270650 2.989738 22 C 4.493929 5.664147 6.081218 5.487162 4.281247 23 C 6.429534 7.627096 8.221912 7.786221 6.640614 24 C 6.543264 7.632017 7.996490 7.391150 6.289052 25 C 7.847800 8.849076 9.095490 8.427254 7.403819 26 C 8.959006 9.997937 10.338702 9.740836 8.707571 27 C 10.183404 11.160310 11.411361 10.767956 9.791866 28 C 10.424754 11.300504 11.382064 10.642896 9.749999 29 C 9.493474 10.304042 10.270843 9.459534 8.610259 30 C 8.171024 9.037679 9.071276 8.279644 7.361407 31 C 11.783432 12.611875 12.633027 11.873147 11.033274 32 H 4.728124 4.846710 5.039743 5.007168 4.811972 33 H 4.036912 5.143354 6.065263 6.028037 5.069977 34 H 1.079253 2.126777 3.392344 3.888676 3.387849 35 H 3.385453 2.127609 1.086010 2.172263 3.361230 36 H 3.947539 4.854647 4.842347 3.900357 2.686586 37 H 7.285812 8.490930 9.164064 8.798225 7.666187 38 H 8.994987 10.102212 10.580296 10.072807 8.995809 39 H 11.058233 12.059773 12.371385 11.771061 10.783172 40 H 9.912593 10.625713 10.453493 9.576452 8.819887 41 H 7.512550 8.309880 8.230032 7.364307 6.486795 42 H 4.061009 5.005069 5.089498 4.185714 2.943243 43 H 4.396155 5.619773 6.097745 5.469200 4.168925 21 22 23 24 25 21 C 0.000000 22 C 1.377019 0.000000 23 C 3.776358 2.414495 0.000000 24 C 3.516189 2.218397 1.403167 0.000000 25 C 4.792959 3.598276 2.551227 1.467616 0.000000 26 C 6.005105 4.716592 3.012225 2.499957 1.397113 27 C 7.201170 5.971571 4.393674 3.765488 2.413332 28 C 7.394808 6.315432 5.204120 4.250802 2.783407 29 C 6.455495 5.537522 4.960201 3.745658 2.413896 30 C 5.092577 4.157097 3.788621 2.470806 1.398101 31 C 8.773339 7.727937 6.606762 5.678781 4.211410 32 H 6.502472 7.732942 9.810806 9.940093 11.273200 33 H 4.633521 5.291647 6.670897 7.267679 8.716734 34 H 3.878226 4.599395 6.240006 6.582875 7.950245 35 H 6.009968 7.079078 9.170570 8.914316 9.954675 36 H 1.080689 2.083366 4.442481 3.855020 4.912737 37 H 4.819635 3.473835 1.077445 2.231953 2.933564 38 H 6.184383 4.827566 2.704256 2.736327 2.159444 39 H 8.132303 6.856344 5.044716 4.638607 3.393276 40 H 6.936651 6.178645 5.902561 4.610838 3.394546 41 H 4.465455 3.770709 4.061233 2.659478 2.142515 42 H 2.684804 3.866187 6.052370 5.870562 7.065765 43 H 2.813488 3.527267 5.233591 5.433993 6.755755 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403242 1.397358 0.000000 29 C 2.786018 2.424128 1.398207 0.000000 30 C 2.413019 2.784903 2.402436 1.381220 0.000000 31 C 3.707864 2.444856 1.428003 2.446501 3.707669 32 H 12.425605 13.664887 13.857967 12.840618 11.518322 33 H 9.579347 10.929834 11.475425 10.773606 9.402587 34 H 8.946134 10.225146 10.606353 9.788465 8.446889 35 H 11.194164 12.222836 12.142152 11.014394 9.867744 36 H 6.234978 7.305275 7.293867 6.206348 4.909531 37 H 2.874591 4.204899 5.250241 5.291621 4.305880 38 H 1.080136 2.124079 3.375592 3.866064 3.399007 39 H 2.140986 1.079809 2.151339 3.401707 3.864695 40 H 3.865987 3.401479 2.151840 1.079989 2.141020 41 H 3.387498 3.864490 3.385345 2.139546 1.079663 42 H 8.261142 9.411050 9.524715 8.513754 7.228447 43 H 7.754201 9.008227 9.374414 8.573379 7.247907 31 32 33 34 35 31 C 0.000000 32 H 15.211735 0.000000 33 H 12.895042 4.154507 0.000000 34 H 11.991452 5.008870 3.572574 0.000000 35 H 13.351020 5.625723 7.021080 4.248822 0.000000 36 H 8.610129 6.653121 5.402103 4.511427 5.827872 37 H 6.580297 10.667084 7.293388 6.987850 10.097821 38 H 4.566929 12.445124 9.315953 8.853333 11.462778 39 H 2.665362 14.559110 11.652733 11.031827 13.184012 40 H 2.667088 13.164865 11.393354 10.307246 11.140265 41 H 4.583047 10.754164 8.960655 7.902165 9.012939 42 H 10.847873 4.578737 3.826752 4.525662 6.123053 43 H 10.750497 5.144587 2.779540 4.438513 7.173418 36 37 38 39 40 36 H 0.000000 37 H 5.517016 0.000000 38 H 6.585936 2.201901 0.000000 39 H 8.302244 4.645108 2.446200 0.000000 40 H 6.530694 6.313249 4.945999 4.292121 0.000000 41 H 4.103803 4.787997 4.288498 4.944296 2.472298 42 H 2.671581 7.021035 8.426685 10.338350 8.855881 43 H 3.372363 6.052634 7.702284 9.822929 9.109208 41 42 43 41 H 0.000000 42 H 6.496468 0.000000 43 H 6.740827 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355705 0.0584256 0.0556265 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0717622543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0365705342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.001189 -0.000666 0.000383 Rot= 1.000000 0.000011 -0.000003 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2064 664. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591478 A.U. after 7 cycles NFock= 7 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 -0.000011057 0.000011875 -0.000010367 2 9 -0.000003162 0.000000596 -0.000003350 3 9 -0.000007931 -0.000008248 -0.000007747 4 8 0.000005958 0.000007585 0.000009479 5 1 -0.000005076 0.000000535 -0.000000043 6 7 -0.000008756 0.000003470 -0.000009432 7 7 -0.000010847 0.000002495 -0.000000280 8 7 0.000010162 -0.000001225 -0.000005781 9 7 -0.000003550 0.000009211 0.000005870 10 7 0.000006140 -0.000001866 -0.000002596 11 6 0.000006744 -0.000005074 0.000000399 12 6 -0.000003968 0.000001890 0.000011772 13 6 -0.000001879 0.000005390 0.000000375 14 6 -0.000015217 -0.000017400 0.000005520 15 6 0.000000289 0.000007532 0.000001052 16 6 -0.000000417 -0.000002709 0.000000812 17 6 0.000001634 0.000010236 0.000007104 18 6 -0.000002374 -0.000005779 -0.000002169 19 6 -0.000007299 0.000004397 -0.000005564 20 6 0.000018707 0.000003468 0.000017224 21 6 0.000009680 0.000002224 -0.000013687 22 6 0.000007624 -0.000022741 0.000000246 23 6 0.000008592 -0.000005209 0.000001641 24 6 -0.000006019 0.000002454 -0.000000394 25 6 0.000001722 0.000003541 -0.000003045 26 6 -0.000000100 0.000000237 0.000002832 27 6 0.000002153 0.000001430 -0.000002648 28 6 0.000005230 -0.000003233 -0.000004497 29 6 0.000002456 -0.000002639 0.000003793 30 6 0.000002609 -0.000002413 -0.000001149 31 6 -0.000001908 0.000002306 0.000008283 32 1 -0.000001346 -0.000000312 -0.000001807 33 1 -0.000001423 -0.000002508 -0.000001818 34 1 -0.000005765 0.000000915 -0.000006077 35 1 -0.000001185 0.000005132 0.000001285 36 1 0.000001346 0.000002500 0.000003311 37 1 -0.000000117 -0.000001118 -0.000000280 38 1 0.000000724 -0.000002115 -0.000001370 39 1 0.000001373 -0.000001621 0.000001415 40 1 0.000003121 0.000000686 0.000001436 41 1 0.000002099 0.000000431 0.000000574 42 1 0.000001372 0.000000175 0.000000838 43 1 -0.000000339 -0.000004500 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022741 RMS 0.000006031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014855 RMS 0.000003351 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.67D-09 DEPred=-1.09D-08 R= 7.05D-01 Trust test= 7.05D-01 RLast= 2.68D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00058 0.00426 0.00577 0.00727 0.01167 Eigenvalues --- 0.01260 0.01539 0.01593 0.01720 0.01839 Eigenvalues --- 0.01858 0.01901 0.01956 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02204 0.02223 Eigenvalues --- 0.02225 0.02237 0.02238 0.02253 0.02259 Eigenvalues --- 0.02275 0.02346 0.02370 0.02481 0.02508 Eigenvalues --- 0.02553 0.02590 0.03592 0.04162 0.05355 Eigenvalues --- 0.05520 0.05778 0.06184 0.06711 0.07736 Eigenvalues --- 0.07929 0.08348 0.09206 0.12094 0.12775 Eigenvalues --- 0.15803 0.15917 0.15954 0.15980 0.16001 Eigenvalues --- 0.16004 0.16008 0.16030 0.16085 0.16140 Eigenvalues --- 0.16288 0.17259 0.19771 0.22043 0.22162 Eigenvalues --- 0.22990 0.23127 0.23454 0.23665 0.23781 Eigenvalues --- 0.23921 0.24057 0.24828 0.24981 0.25053 Eigenvalues --- 0.25143 0.25225 0.25764 0.25880 0.27250 Eigenvalues --- 0.28170 0.28413 0.32853 0.34090 0.34892 Eigenvalues --- 0.35113 0.35430 0.35520 0.35776 0.35811 Eigenvalues --- 0.35878 0.35946 0.35951 0.36116 0.36181 Eigenvalues --- 0.36323 0.36517 0.36771 0.38545 0.40549 Eigenvalues --- 0.41364 0.41567 0.42240 0.42958 0.43400 Eigenvalues --- 0.43742 0.45369 0.45995 0.46285 0.46766 Eigenvalues --- 0.47078 0.47313 0.47356 0.48266 0.49428 Eigenvalues --- 0.50215 0.51842 0.52491 0.52576 0.54128 Eigenvalues --- 0.54615 0.55428 0.56223 0.57333 0.59401 Eigenvalues --- 0.61525 0.67783 1.29196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.42488423D-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: 1.09703 -0.09703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019635 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 3.33876 -0.00001 -0.00000 -0.00003 -0.00003 3.33873 R2 3.17036 0.00000 -0.00000 -0.00001 -0.00001 3.17035 R3 2.54875 0.00000 -0.00000 0.00001 0.00001 2.54875 R4 2.60174 -0.00001 0.00000 -0.00002 -0.00002 2.60171 R5 1.82360 0.00000 -0.00000 -0.00000 -0.00000 1.82360 R6 2.66065 -0.00001 0.00000 -0.00001 -0.00000 2.66064 R7 2.56486 -0.00000 0.00000 -0.00000 -0.00000 2.56486 R8 2.49014 0.00001 0.00000 0.00001 0.00001 2.49016 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48888 0.00000 -0.00000 0.00000 0.00000 2.48888 R11 2.53987 -0.00000 -0.00000 -0.00001 -0.00001 2.53986 R12 2.71936 0.00000 0.00000 0.00001 0.00001 2.71936 R13 2.53272 0.00001 -0.00000 0.00001 0.00000 2.53272 R14 2.51959 -0.00000 0.00000 0.00000 0.00001 2.51959 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92171 0.00000 -0.00000 0.00000 -0.00000 2.92171 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05594 R21 2.94010 0.00000 -0.00000 0.00000 -0.00000 2.94010 R22 2.78199 -0.00001 -0.00000 -0.00003 -0.00003 2.78197 R23 2.63452 0.00001 0.00000 0.00001 0.00001 2.63452 R24 2.62780 -0.00000 0.00000 0.00000 0.00001 2.62780 R25 2.61314 0.00000 -0.00000 0.00000 0.00000 2.61314 R26 2.03949 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63050 -0.00001 0.00000 -0.00001 -0.00001 2.63049 R28 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58083 0.00001 -0.00000 0.00001 0.00001 2.58083 R31 2.60219 -0.00000 0.00000 0.00000 0.00000 2.60219 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65160 0.00001 0.00000 0.00001 0.00001 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 -0.00000 -0.00001 -0.00001 2.77338 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00001 2.64202 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04116 0.00000 -0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64062 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R43 2.69853 0.00000 0.00000 0.00001 0.00001 2.69854 R44 2.61013 0.00000 0.00000 0.00000 0.00001 2.61013 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 -0.00000 -0.00000 -0.00001 1.90674 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91584 0.00000 0.00000 0.00000 0.00001 1.91585 A6 2.10696 0.00000 0.00000 0.00001 0.00001 2.10697 A7 2.25365 -0.00001 0.00000 -0.00002 -0.00002 2.25362 A8 1.95732 -0.00001 0.00000 -0.00001 -0.00001 1.95732 A9 2.01040 0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12188 0.00000 0.00000 0.00001 0.00001 2.12189 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13906 0.00000 -0.00000 0.00000 0.00000 2.13906 A15 1.93024 -0.00000 -0.00000 -0.00001 -0.00001 1.93024 A16 1.87866 0.00000 -0.00000 0.00000 0.00000 1.87866 A17 1.91749 -0.00000 -0.00000 -0.00001 -0.00001 1.91747 A18 1.92790 0.00000 0.00000 0.00002 0.00002 1.92792 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A20 1.92173 0.00000 -0.00000 -0.00000 -0.00001 1.92173 A21 1.83140 0.00000 -0.00000 0.00001 0.00001 1.83141 A22 1.95213 0.00000 -0.00000 0.00002 0.00002 1.95215 A23 1.95694 -0.00000 0.00000 -0.00002 -0.00002 1.95692 A24 1.91917 -0.00000 0.00000 0.00000 0.00001 1.91918 A25 1.95003 -0.00000 0.00001 -0.00001 -0.00001 1.95002 A26 1.85595 0.00000 -0.00001 -0.00000 -0.00001 1.85594 A27 2.09249 0.00001 0.00000 0.00001 0.00002 2.09251 A28 2.12479 -0.00001 -0.00000 -0.00000 -0.00000 2.12479 A29 2.06274 -0.00000 -0.00000 -0.00001 -0.00001 2.06273 A30 2.06563 -0.00000 0.00000 0.00000 0.00001 2.06564 A31 2.13936 0.00001 -0.00000 0.00002 0.00002 2.13938 A32 2.07662 -0.00001 -0.00000 -0.00003 -0.00003 2.07659 A33 2.06191 -0.00000 -0.00000 -0.00000 -0.00001 2.06191 A34 2.08887 -0.00000 0.00000 0.00000 0.00001 2.08887 A35 2.13145 0.00000 -0.00000 0.00000 -0.00000 2.13145 A36 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A37 2.05583 0.00000 -0.00000 0.00000 0.00000 2.05583 A38 2.14096 -0.00000 0.00000 -0.00000 -0.00000 2.14096 A39 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 A40 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 A41 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A42 2.15984 -0.00000 0.00000 -0.00000 -0.00000 2.15984 A43 2.22639 -0.00001 0.00000 -0.00002 -0.00002 2.22637 A44 2.04275 0.00001 -0.00000 0.00003 0.00002 2.04277 A45 2.01401 0.00000 -0.00000 -0.00000 -0.00001 2.01400 A46 1.96815 0.00001 -0.00000 0.00001 0.00001 1.96816 A47 2.19327 -0.00001 0.00000 -0.00000 -0.00000 2.19326 A48 2.12044 0.00000 -0.00000 -0.00000 -0.00000 2.12043 A49 1.95293 -0.00000 0.00000 0.00000 0.00000 1.95293 A50 2.10029 -0.00000 -0.00000 -0.00000 -0.00001 2.10028 A51 2.22995 0.00000 0.00000 0.00000 0.00001 2.22996 A52 1.99351 0.00000 -0.00000 -0.00000 -0.00001 1.99350 A53 2.10095 -0.00000 -0.00000 0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 0.00000 0.00000 0.00001 2.18869 A55 2.12094 -0.00000 0.00000 -0.00001 -0.00001 2.12093 A56 2.07883 0.00000 0.00000 0.00001 0.00001 2.07883 A57 2.08342 0.00000 -0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A60 2.07173 0.00000 -0.00000 0.00000 0.00000 2.07174 A61 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 -0.00000 0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 0.00000 0.00000 2.09470 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A66 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A67 2.08775 0.00000 -0.00000 -0.00000 -0.00000 2.08775 A68 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00001 0.00001 2.07937 A72 2.09942 0.00000 -0.00000 -0.00000 -0.00000 2.09942 A73 3.14186 0.00000 0.00000 0.00001 0.00001 3.14187 A74 3.14122 0.00000 0.00000 0.00003 0.00003 3.14126 D1 -0.00566 -0.00001 0.00001 -0.00013 -0.00012 -0.00578 D2 3.08081 -0.00000 0.00001 -0.00004 -0.00003 3.08078 D3 0.00193 0.00001 -0.00001 0.00013 0.00012 0.00205 D4 3.13744 0.00000 0.00001 0.00004 0.00005 3.13749 D5 -2.84963 -0.00000 0.00003 0.00010 0.00013 -2.84950 D6 -0.76954 -0.00000 0.00003 0.00013 0.00016 -0.76938 D7 1.31355 0.00000 0.00002 0.00013 0.00015 1.31370 D8 0.00327 -0.00000 0.00001 -0.00010 -0.00009 0.00319 D9 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D10 -0.01137 0.00000 -0.00001 0.00005 0.00004 -0.01133 D11 3.13323 0.00000 -0.00001 0.00003 0.00002 3.13326 D12 -0.01276 -0.00000 0.00001 -0.00007 -0.00006 -0.01282 D13 -3.04082 -0.00000 -0.00000 0.00000 0.00000 -3.04082 D14 0.00586 0.00000 -0.00002 0.00011 0.00009 0.00596 D15 -3.12785 0.00000 -0.00000 0.00001 0.00001 -3.12784 D16 0.01598 0.00000 -0.00000 0.00001 0.00001 0.01599 D17 -3.12846 0.00000 -0.00000 0.00003 0.00003 -3.12844 D18 3.03170 -0.00000 0.00001 -0.00007 -0.00006 3.03165 D19 -0.11274 -0.00000 0.00001 -0.00005 -0.00004 -0.11278 D20 1.75931 -0.00000 0.00000 -0.00009 -0.00009 1.75922 D21 -0.34823 -0.00000 0.00000 -0.00011 -0.00011 -0.34834 D22 -2.44082 -0.00000 0.00001 -0.00010 -0.00009 -2.44091 D23 -1.24443 0.00000 -0.00001 -0.00000 -0.00001 -1.24444 D24 2.93122 0.00000 -0.00001 -0.00002 -0.00003 2.93119 D25 0.83863 0.00000 -0.00001 -0.00001 -0.00002 0.83861 D26 0.00794 0.00000 -0.00001 0.00009 0.00008 0.00802 D27 -3.08113 0.00000 -0.00001 0.00000 -0.00001 -3.08114 D28 -0.00655 0.00000 0.00000 0.00001 0.00001 -0.00653 D29 -3.13879 -0.00000 0.00000 -0.00003 -0.00003 -3.13882 D30 1.21158 0.00000 -0.00000 0.00006 0.00006 1.21164 D31 -0.89049 -0.00000 -0.00001 0.00003 0.00002 -0.89047 D32 -2.94708 -0.00000 -0.00000 0.00004 0.00004 -2.94704 D33 -2.99364 0.00000 -0.00001 0.00007 0.00007 -2.99357 D34 1.18748 -0.00000 -0.00001 0.00004 0.00003 1.18751 D35 -0.86911 -0.00000 -0.00000 0.00005 0.00005 -0.86906 D36 -0.88913 0.00000 -0.00000 0.00008 0.00007 -0.88906 D37 -2.99120 -0.00000 -0.00001 0.00004 0.00004 -2.99116 D38 1.23540 0.00000 -0.00000 0.00005 0.00005 1.23545 D39 -0.06866 -0.00000 0.00001 -0.00003 -0.00002 -0.06868 D40 -3.12336 -0.00000 0.00000 -0.00006 -0.00006 -3.12342 D41 1.95881 0.00000 0.00001 0.00000 0.00001 1.95882 D42 -1.09589 0.00000 0.00000 -0.00003 -0.00003 -1.09592 D43 -2.21034 -0.00000 0.00002 -0.00002 0.00000 -2.21034 D44 1.01814 -0.00000 0.00001 -0.00005 -0.00004 1.01810 D45 0.10503 -0.00001 -0.00000 -0.00018 -0.00019 0.10484 D46 -3.02642 -0.00000 -0.00000 -0.00016 -0.00016 -3.02658 D47 -1.94539 -0.00000 -0.00001 -0.00017 -0.00018 -1.94557 D48 1.20635 -0.00000 -0.00001 -0.00015 -0.00016 1.20620 D49 2.24367 -0.00000 -0.00001 -0.00017 -0.00018 2.24349 D50 -0.88777 -0.00000 -0.00001 -0.00015 -0.00015 -0.88793 D51 -3.08629 -0.00000 -0.00001 -0.00006 -0.00007 -3.08636 D52 -0.00567 -0.00000 -0.00001 -0.00004 -0.00005 -0.00572 D53 -0.02852 -0.00000 -0.00000 -0.00003 -0.00003 -0.02856 D54 3.05209 -0.00000 0.00000 -0.00001 -0.00001 3.05208 D55 0.04042 0.00000 0.00001 0.00008 0.00010 0.04051 D56 3.13496 0.00000 0.00002 0.00010 0.00012 3.13508 D57 -3.01571 -0.00000 0.00001 0.00005 0.00006 -3.01566 D58 0.07883 0.00000 0.00001 0.00007 0.00008 0.07891 D59 3.13615 -0.00000 -0.00000 -0.00004 -0.00004 3.13611 D60 -0.05253 -0.00000 -0.00001 -0.00002 -0.00003 -0.05256 D61 0.05330 -0.00000 -0.00001 -0.00005 -0.00006 0.05323 D62 -3.13538 -0.00000 -0.00001 -0.00004 -0.00005 -3.13544 D63 -3.10151 0.00000 0.00001 0.00005 0.00006 -3.10145 D64 0.08421 0.00000 0.00001 0.00006 0.00007 0.08428 D65 0.08788 0.00000 0.00001 0.00004 0.00005 0.08793 D66 -3.00958 0.00000 0.00001 0.00004 0.00006 -3.00953 D67 -0.03858 0.00000 -0.00000 -0.00001 -0.00001 -0.03859 D68 3.05664 0.00000 -0.00001 -0.00001 -0.00001 3.05662 D69 3.04883 0.00000 -0.00000 -0.00003 -0.00004 3.04880 D70 -0.04439 -0.00000 -0.00001 -0.00005 -0.00006 -0.04445 D71 0.08657 -0.00000 0.00001 -0.00010 -0.00008 0.08648 D72 -3.11464 0.00000 0.00001 0.00001 0.00001 -3.11463 D73 -3.06503 -0.00001 0.00001 -0.00012 -0.00011 -3.06514 D74 0.01695 -0.00000 0.00001 -0.00002 -0.00001 0.01694 D75 0.00216 -0.00000 0.00001 -0.00011 -0.00011 0.00205 D76 3.13386 -0.00000 0.00001 -0.00007 -0.00006 3.13379 D77 -3.13279 -0.00000 -0.00001 -0.00001 -0.00003 -3.13282 D78 -0.00109 0.00000 -0.00001 0.00003 0.00002 -0.00107 D79 -3.08768 0.00000 -0.00012 0.00004 -0.00008 -3.08776 D80 0.05496 0.00000 -0.00012 0.00004 -0.00008 0.05488 D81 0.06437 -0.00000 -0.00013 -0.00001 -0.00013 0.06424 D82 -3.07617 -0.00000 -0.00012 -0.00001 -0.00013 -3.07630 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.00775 0.00000 -0.00001 0.00000 -0.00000 0.00774 D85 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D86 -3.13489 0.00000 -0.00001 0.00000 -0.00001 -3.13490 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D88 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13643 0.00000 0.00001 -0.00000 0.00001 3.13644 D94 -0.00387 0.00000 0.00001 0.00000 0.00001 -0.00386 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14094 -0.00000 -0.00000 -0.00000 -0.00001 3.14094 D97 3.13935 -0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D102 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000920 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-6.728801D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233701 5.343626 7.762237 2 9 0 -0.194703 7.364098 1.412930 3 9 0 2.992086 10.101068 4.849055 4 8 0 2.755809 5.899125 5.089562 5 1 0 1.812556 5.708078 5.018740 6 7 0 4.877571 6.224589 1.532903 7 7 0 4.821985 8.232383 2.564404 8 7 0 4.703407 7.230541 3.463582 9 7 0 1.900586 7.716489 8.766762 10 7 0 -0.131607 9.170270 15.925733 11 6 0 4.927467 7.576794 1.426984 12 6 0 4.726911 6.045604 2.829703 13 6 0 4.437796 7.513970 4.849191 14 6 0 2.942268 7.292197 5.172683 15 6 0 2.057768 8.057054 4.146389 16 6 0 1.276771 7.346085 3.236352 17 6 0 0.554337 8.056515 2.295315 18 6 0 0.537124 9.448201 2.271513 19 6 0 1.343731 10.154780 3.146999 20 6 0 2.095897 9.442813 4.037244 21 6 0 2.587586 7.820802 6.500092 22 6 0 2.231216 7.104750 7.621009 23 6 0 1.795228 5.502448 9.373797 24 6 0 1.660171 6.847712 9.749182 25 6 0 1.278663 7.323763 11.083990 26 6 0 1.083199 6.438426 12.146956 27 6 0 0.720396 6.909258 13.394985 28 6 0 0.549004 8.281796 13.593394 29 6 0 0.744133 9.176159 12.536503 30 6 0 1.106359 8.695311 11.293380 31 6 0 0.173472 8.772081 14.880950 32 1 0 5.051606 8.091392 0.488695 33 1 0 4.634921 5.108503 3.350295 34 1 0 1.258665 6.267458 3.204333 35 1 0 -0.149572 9.934415 1.584879 36 1 0 2.595708 8.894851 6.619461 37 1 0 1.646257 4.628388 9.985937 38 1 0 1.216155 5.375004 12.012229 39 1 0 0.570728 6.222158 14.214425 40 1 0 0.610797 10.236111 12.694925 41 1 0 1.258850 9.376157 10.469446 42 1 0 4.716118 8.544643 5.032616 43 1 0 5.023880 6.850142 5.481238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091766 0.000000 3 F 5.629833 5.427116 0.000000 4 O 2.779275 4.936526 4.215447 0.000000 5 H 2.799457 4.446725 4.551752 0.965008 0.000000 6 N 6.824276 5.200081 5.438659 4.154229 4.670349 7 N 6.485491 5.219863 3.472771 4.011184 4.631689 8 N 5.304557 5.311732 3.617745 2.865243 3.618484 9 N 2.598175 7.654624 4.714448 4.189991 4.253132 10 N 9.320973 14.624899 11.546282 11.681616 11.607283 11 C 7.237323 5.126604 4.672069 4.576587 5.108374 12 C 5.571245 5.288474 4.851205 3.002276 3.660502 13 C 4.249031 5.769784 2.963638 2.344053 3.190906 14 C 3.317346 4.897090 2.827891 1.407951 1.951763 15 C 4.524157 3.609101 2.354715 2.456317 2.517700 16 C 5.040753 2.343166 3.623954 2.777703 2.479323 17 C 6.329871 1.348742 4.079756 4.160364 3.809898 18 C 7.062150 2.369857 3.618950 5.045781 4.812745 19 C 6.726044 3.627903 2.370011 4.886524 4.847306 20 C 5.540568 4.056468 1.376768 3.755074 3.871933 21 C 2.802614 5.816264 2.844143 2.389715 2.694193 22 C 1.766779 6.670277 4.152177 2.852535 2.982913 23 C 1.677679 8.414331 6.561483 4.408485 4.359943 24 C 2.557178 8.555718 6.030718 4.879784 4.868168 25 C 3.983350 9.782731 7.037304 6.335986 6.299423 26 C 4.663475 10.849388 8.385592 7.272914 7.202557 27 C 6.038968 12.025553 9.401124 8.610652 8.532123 28 C 6.743400 12.237605 9.259690 9.102872 9.041310 29 C 6.300852 11.309238 8.062605 8.381093 8.347806 30 C 4.997365 10.054262 6.860135 7.001907 6.985226 31 C 8.165471 13.546421 10.504747 10.525855 10.456476 32 H 8.270140 5.376517 5.224286 5.589695 6.057470 33 H 5.028556 5.671539 5.465426 2.679774 3.333008 34 H 4.751700 2.554217 4.517347 2.435405 1.977821 35 H 8.056990 2.576458 4.533501 6.083388 5.788202 36 H 3.748090 6.102259 2.178626 3.367580 3.651185 37 H 2.408630 9.185298 7.625552 5.178839 5.085905 38 H 4.370219 10.876219 8.763599 7.111157 7.026771 39 H 6.720716 12.875099 10.422047 9.388400 9.293386 40 H 7.134538 11.669648 8.200393 9.013993 8.992837 41 H 4.953849 9.390510 5.926078 6.578282 6.593299 42 H 4.884642 6.213853 2.329901 3.293147 4.059182 43 H 3.906104 6.636934 3.885404 2.490379 3.439595 6 7 8 9 10 6 N 0.000000 7 N 2.257947 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963474 6.875315 6.017945 0.000000 10 N 15.521677 14.280855 13.507224 7.582489 0.000000 11 C 1.357265 1.317060 2.077938 7.940646 15.438494 12 C 1.317734 2.204865 1.344036 6.784441 14.313446 13 C 3.585202 2.425690 1.439025 4.671810 12.095972 14 C 4.258307 3.349687 2.454880 3.765970 11.340368 15 C 4.259052 3.189720 2.854602 4.635573 12.032687 16 C 4.138267 3.715586 3.436105 5.577794 12.896959 17 C 4.756845 4.279738 4.388834 6.618734 13.693037 18 C 5.456803 4.463634 4.867953 6.859018 13.673411 19 C 5.526276 4.016625 4.465291 6.151186 12.901237 20 C 4.936233 3.326552 3.467325 5.038520 12.098438 21 C 5.697797 4.544400 3.747732 2.370790 9.902413 22 C 6.696485 5.792486 4.838569 1.340258 8.877936 23 C 8.455882 7.936097 6.809879 2.298166 7.751998 24 C 8.845744 7.970910 6.994041 1.333312 6.837728 25 C 10.265650 9.271680 8.355128 2.431165 5.370375 26 C 11.273913 10.441365 9.441098 3.705034 4.818493 27 C 12.588084 11.656550 10.705155 4.844060 3.498967 28 C 12.977829 11.827909 10.998968 5.044078 2.586971 29 C 12.119253 10.814913 10.088566 4.204636 3.500548 30 C 10.751438 9.498168 8.740140 2.823595 4.818385 31 C 14.380147 13.175631 12.379537 6.440535 1.158964 32 H 2.146069 2.093125 3.116450 8.865431 16.319676 33 H 2.146495 3.226646 2.126163 6.604263 14.048465 34 H 3.986476 4.119185 3.586222 5.783803 13.122240 35 H 6.248014 5.345349 5.864458 7.791135 14.361209 36 H 6.181445 4.673184 4.143898 2.546102 9.701588 37 H 9.189289 8.840429 7.658883 3.329781 7.685744 38 H 11.133015 10.508474 9.417181 4.060056 5.615694 39 H 13.392905 12.563327 11.561855 5.803324 3.480404 40 H 12.605095 11.152420 10.535682 4.841747 3.482140 41 H 10.143438 8.746076 8.096343 2.462815 5.634432 42 H 4.201989 2.490137 2.046678 4.749411 11.939508 43 H 4.000259 3.234080 2.078062 4.615213 11.876427 11 12 13 14 15 11 C 0.000000 12 C 2.086237 0.000000 13 C 3.457633 2.513568 0.000000 14 C 4.248796 3.198203 1.546103 0.000000 15 C 3.982585 3.592202 2.540355 1.555835 0.000000 16 C 4.081007 3.709458 3.552677 2.554635 1.394130 17 C 4.484239 4.662586 4.679519 3.816496 2.384697 18 C 4.846700 5.426192 5.059735 4.341642 2.786182 19 C 4.737892 5.332158 4.409600 3.853971 2.430860 20 C 4.279401 4.463342 3.140729 2.575017 1.390573 21 C 5.592048 4.604324 2.498579 1.472154 2.424137 22 C 6.771893 5.505170 3.566431 2.556371 3.606931 23 C 8.790089 7.191311 5.612615 4.708318 5.824151 24 C 8.970271 7.611009 5.671773 4.773435 5.745596 25 C 10.326449 9.036446 6.992068 6.141020 7.019617 26 C 11.445177 10.012101 8.103548 7.268119 8.220634 27 C 12.703467 11.332398 9.338914 8.525820 9.415016 28 C 12.949498 11.760634 9.600695 8.809960 9.569367 29 C 11.978299 10.949195 8.689118 7.912456 8.565749 30 C 10.639442 9.579310 7.349940 6.542341 7.238234 31 C 14.319161 13.168145 10.972852 10.203271 10.922117 32 H 1.077315 3.125859 4.441183 5.198823 4.726835 33 H 3.142796 1.075935 2.841095 3.309787 3.996177 34 H 4.281756 3.495467 3.790280 2.785499 2.174555 35 H 5.599967 6.360229 6.128477 5.423386 3.867579 36 H 5.842618 5.198317 2.904130 2.186726 2.665965 37 H 9.628869 7.919004 6.519619 5.651809 6.784204 38 H 11.431059 9.853624 8.140224 7.309890 8.353032 39 H 13.576997 12.120929 10.214235 9.408628 10.341348 40 H 12.356055 11.481523 9.143933 8.407527 8.939770 41 H 9.922831 9.026944 6.720172 5.935696 6.508407 42 H 3.739248 3.331387 1.083233 2.175956 2.844286 43 H 4.119987 2.786775 1.087955 2.150286 3.469334 16 17 18 19 20 16 C 0.000000 17 C 1.382813 0.000000 18 C 2.428350 1.391996 0.000000 19 C 2.810913 2.398171 1.384321 0.000000 20 C 2.389281 2.707868 2.355337 1.365719 0.000000 21 C 3.549026 4.676517 4.973299 4.270580 2.989698 22 C 4.493821 5.663992 6.081022 5.486992 4.281147 23 C 6.429310 7.626793 8.221571 7.785952 6.640457 24 C 6.543112 7.631789 7.996206 7.390916 6.288930 25 C 7.847670 8.848863 9.095211 8.427023 7.403706 26 C 8.958805 9.997637 10.338343 9.740554 8.707429 27 C 10.183231 11.160038 11.411023 10.767691 9.791742 28 C 10.424659 11.300327 11.381812 10.642689 9.749915 29 C 9.493455 10.303959 10.270681 9.459387 8.610213 30 C 8.170995 9.037587 9.071106 8.279488 7.361349 31 C 11.783352 12.611713 12.632786 11.872951 11.033202 32 H 4.728053 4.846702 5.039833 5.007243 4.811939 33 H 4.036945 5.143435 6.065368 6.028114 5.069988 34 H 1.079254 2.126762 3.392330 3.888675 3.387857 35 H 3.385449 2.127608 1.086011 2.172265 3.361235 36 H 3.947619 4.854713 4.842377 3.900366 2.686618 37 H 7.285554 8.490585 9.163685 8.797932 7.666017 38 H 8.994712 10.101828 10.579866 10.072479 8.995632 39 H 11.058019 12.059449 12.371000 11.770767 10.783031 40 H 9.912637 10.625710 10.453408 9.576361 8.819880 41 H 7.512601 8.309887 8.229957 7.364217 6.486780 42 H 4.061060 5.005148 5.089607 4.185819 2.943302 43 H 4.396169 5.619810 6.097805 5.469259 4.168950 21 22 23 24 25 21 C 0.000000 22 C 1.377021 0.000000 23 C 3.776345 2.414481 0.000000 24 C 3.516190 2.218396 1.403171 0.000000 25 C 4.792958 3.598272 2.551232 1.467612 0.000000 26 C 6.005100 4.716580 3.012217 2.499947 1.397113 27 C 7.201171 5.971565 4.393669 3.765481 2.413333 28 C 7.394814 6.315430 5.204118 4.250795 2.783405 29 C 6.455507 5.537529 4.960207 3.745657 2.413895 30 C 5.092584 4.157102 3.788629 2.470806 1.398098 31 C 8.773350 7.727939 6.606764 5.678778 4.211411 32 H 6.502423 7.732914 9.810793 9.940080 11.273182 33 H 4.633505 5.291672 6.670954 7.267718 8.716758 34 H 3.878264 4.599341 6.239826 6.582777 7.950168 35 H 6.009884 7.078843 9.170159 8.913963 9.954319 36 H 1.080692 2.083366 4.442469 3.855018 4.912733 37 H 4.819619 3.473821 1.077446 2.231960 2.933580 38 H 6.184368 4.827544 2.704236 2.736312 2.159443 39 H 8.132301 6.856334 5.044706 4.638599 3.393277 40 H 6.936668 6.178657 5.902570 4.610839 3.394544 41 H 4.465472 3.770727 4.061252 2.659488 2.142517 42 H 2.684786 3.866239 6.052470 5.870637 7.065817 43 H 2.813499 3.527381 5.233784 5.434141 6.755871 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403240 1.397356 0.000000 29 C 2.786018 2.424127 1.398206 0.000000 30 C 2.413019 2.784905 2.402437 1.381223 0.000000 31 C 3.707866 2.444858 1.428007 2.446500 3.707671 32 H 12.425603 13.664887 13.857952 12.840589 11.518286 33 H 9.579388 10.929868 11.475434 10.773600 9.402582 34 H 8.945979 10.225020 10.606308 9.788498 8.446914 35 H 11.193710 12.222398 12.141812 11.014160 9.867509 36 H 6.234975 7.305279 7.293873 6.206356 4.909532 37 H 2.874591 4.204901 5.250248 5.291638 4.305899 38 H 1.080136 2.124082 3.375591 3.866063 3.399005 39 H 2.140987 1.079809 2.151338 3.401707 3.864697 40 H 3.865986 3.401478 2.151840 1.079989 2.141022 41 H 3.387501 3.864492 3.385345 2.139546 1.079663 42 H 8.261240 9.411136 9.524749 8.513742 7.228432 43 H 7.754372 9.008377 9.374499 8.573410 7.247939 31 32 33 34 35 31 C 0.000000 32 H 15.211724 0.000000 33 H 12.895050 4.154516 0.000000 34 H 11.991421 5.008775 3.572615 0.000000 35 H 13.350688 5.625887 7.021217 4.248804 0.000000 36 H 8.610140 6.653064 5.402060 4.511538 5.827887 37 H 6.580307 10.667071 7.293447 6.987628 10.097362 38 H 4.566933 12.445131 9.316012 8.853096 11.462245 39 H 2.665365 14.559120 11.652777 11.031656 13.183516 40 H 2.667085 13.164826 11.393333 10.307341 11.140121 41 H 4.583047 10.754116 8.960638 7.902271 9.012815 42 H 10.847905 4.578778 3.826728 4.525723 6.123176 43 H 10.750577 5.144604 2.779480 4.438543 7.173490 36 37 38 39 40 36 H 0.000000 37 H 5.517004 0.000000 38 H 6.585927 2.201881 0.000000 39 H 8.302247 4.645102 2.446204 0.000000 40 H 6.530706 6.313268 4.945998 4.292121 0.000000 41 H 4.103808 4.788025 4.288500 4.944298 2.472296 42 H 2.671490 7.021146 8.426823 10.338463 8.855829 43 H 3.372300 6.052838 7.702509 9.823110 9.109192 41 42 43 41 H 0.000000 42 H 6.496402 0.000000 43 H 6.740804 1.779694 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355720 0.0584260 0.0556276 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0817535806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0465617399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000034 -0.000057 0.000035 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2238 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591479 A.U. after 7 cycles NFock= 7 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 0.000002115 0.000006131 -0.000004863 2 9 -0.000003256 0.000002198 -0.000000572 3 9 -0.000004513 -0.000004990 -0.000004458 4 8 0.000003399 0.000008453 0.000002453 5 1 -0.000006615 -0.000000270 -0.000002686 6 7 0.000000647 0.000000869 -0.000003549 7 7 0.000000442 0.000003748 0.000002023 8 7 0.000005175 0.000002102 -0.000002078 9 7 -0.000001097 0.000005915 0.000007532 10 7 0.000004681 -0.000001957 -0.000002001 11 6 -0.000007069 -0.000007578 0.000001405 12 6 -0.000005724 0.000000039 0.000000700 13 6 0.000000914 0.000005137 -0.000003334 14 6 -0.000007771 -0.000016273 0.000004248 15 6 -0.000003344 0.000009160 -0.000001922 16 6 -0.000001508 -0.000004517 0.000002502 17 6 0.000002888 0.000005788 0.000005388 18 6 -0.000001925 -0.000001169 -0.000002576 19 6 -0.000005687 0.000002341 -0.000004668 20 6 0.000012936 0.000000747 0.000013769 21 6 0.000004166 0.000005136 -0.000005508 22 6 -0.000000849 -0.000014680 -0.000003749 23 6 -0.000003551 -0.000004383 0.000003890 24 6 0.000002328 0.000002312 -0.000004334 25 6 0.000001775 0.000000522 -0.000001451 26 6 -0.000000579 0.000000870 0.000004457 27 6 0.000002775 -0.000001316 -0.000004043 28 6 0.000003217 -0.000000835 -0.000001604 29 6 0.000002844 -0.000003355 0.000001317 30 6 0.000001538 0.000000836 0.000000884 31 6 0.000001295 0.000001826 0.000005898 32 1 -0.000001390 -0.000000178 -0.000000679 33 1 -0.000001387 -0.000001888 -0.000002570 34 1 -0.000003716 0.000000785 -0.000004455 35 1 -0.000000168 0.000004651 0.000001599 36 1 0.000002166 0.000000869 0.000002008 37 1 -0.000000799 -0.000000220 -0.000000471 38 1 0.000000532 -0.000001589 -0.000000947 39 1 0.000001330 -0.000001316 0.000001209 40 1 0.000003118 0.000000651 0.000001477 41 1 0.000002257 -0.000000200 0.000000614 42 1 -0.000000360 -0.000000441 0.000000730 43 1 -0.000001229 -0.000003933 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016273 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008692 RMS 0.000001906 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.78D-09 DEPred=-6.73D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.28D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00089 0.00385 0.00560 0.00639 0.01163 Eigenvalues --- 0.01235 0.01494 0.01563 0.01634 0.01839 Eigenvalues --- 0.01858 0.01899 0.01973 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02229 0.02236 0.02253 0.02258 0.02263 Eigenvalues --- 0.02301 0.02350 0.02358 0.02477 0.02510 Eigenvalues --- 0.02575 0.02600 0.03577 0.04535 0.05405 Eigenvalues --- 0.05547 0.05981 0.06462 0.06786 0.07560 Eigenvalues --- 0.07939 0.08352 0.09272 0.12037 0.12789 Eigenvalues --- 0.15773 0.15892 0.15960 0.15974 0.16001 Eigenvalues --- 0.16005 0.16008 0.16027 0.16084 0.16110 Eigenvalues --- 0.16227 0.16810 0.19856 0.22046 0.22298 Eigenvalues --- 0.22998 0.23090 0.23583 0.23748 0.23854 Eigenvalues --- 0.23988 0.24303 0.24433 0.24986 0.25015 Eigenvalues --- 0.25079 0.25284 0.25734 0.25881 0.26633 Eigenvalues --- 0.28195 0.28553 0.32905 0.34111 0.34898 Eigenvalues --- 0.35345 0.35489 0.35540 0.35782 0.35814 Eigenvalues --- 0.35879 0.35948 0.36003 0.36107 0.36191 Eigenvalues --- 0.36330 0.36482 0.37048 0.38795 0.40643 Eigenvalues --- 0.41354 0.42034 0.42224 0.42490 0.42962 Eigenvalues --- 0.44101 0.45455 0.45836 0.46242 0.46654 Eigenvalues --- 0.47083 0.47297 0.47418 0.48297 0.49677 Eigenvalues --- 0.50241 0.52122 0.52477 0.52672 0.54109 Eigenvalues --- 0.54378 0.54966 0.55798 0.56397 0.57648 Eigenvalues --- 0.61367 0.70577 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.42465894D-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: 1.50219 -0.50219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017646 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 3.33873 -0.00001 -0.00002 -0.00001 -0.00003 3.33870 R2 3.17035 0.00000 -0.00001 0.00001 0.00000 3.17036 R3 2.54875 0.00000 0.00000 0.00000 0.00001 2.54876 R4 2.60171 -0.00001 -0.00001 -0.00001 -0.00002 2.60169 R5 1.82360 0.00001 -0.00000 0.00001 0.00000 1.82361 R6 2.66064 -0.00001 -0.00000 -0.00001 -0.00002 2.66062 R7 2.56486 -0.00000 -0.00000 -0.00001 -0.00001 2.56485 R8 2.49016 -0.00000 0.00001 0.00000 0.00001 2.49017 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48888 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 0.00000 -0.00001 0.00000 -0.00001 2.53985 R12 2.71936 -0.00000 0.00000 -0.00000 0.00000 2.71937 R13 2.53272 0.00001 0.00000 0.00001 0.00001 2.53273 R14 2.51959 -0.00000 0.00000 -0.00000 0.00000 2.51960 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92171 0.00000 -0.00000 0.00001 0.00001 2.92172 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94010 0.00000 -0.00000 0.00001 0.00001 2.94011 R22 2.78197 -0.00000 -0.00001 -0.00000 -0.00002 2.78195 R23 2.63452 0.00000 0.00000 0.00001 0.00001 2.63453 R24 2.62780 -0.00000 0.00000 -0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R28 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05227 R30 2.58083 0.00001 0.00000 0.00001 0.00001 2.58085 R31 2.60219 0.00000 0.00000 0.00000 0.00001 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65161 0.00000 0.00000 -0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 0.00000 2.03608 R35 2.77338 -0.00000 -0.00000 -0.00000 -0.00001 2.77338 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64202 0.00000 -0.00000 -0.00000 -0.00000 2.64202 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 0.00000 -0.00000 0.00000 -0.00000 2.64062 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69854 0.00000 0.00000 0.00000 0.00001 2.69855 R44 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61014 R45 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90674 -0.00000 -0.00000 0.00001 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91585 0.00000 0.00000 -0.00000 0.00000 1.91585 A6 2.10697 0.00000 0.00001 0.00001 0.00001 2.10698 A7 2.25362 -0.00000 -0.00001 -0.00001 -0.00002 2.25360 A8 1.95732 -0.00000 -0.00000 -0.00001 -0.00001 1.95730 A9 2.01039 0.00000 -0.00000 0.00001 0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15087 A11 2.12189 -0.00000 0.00000 -0.00000 0.00000 2.12189 A12 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A13 2.21961 -0.00000 0.00000 -0.00001 -0.00001 2.21960 A14 2.13906 0.00000 0.00000 0.00001 0.00001 2.13907 A15 1.93024 0.00000 -0.00000 0.00001 0.00000 1.93024 A16 1.87866 0.00000 0.00000 0.00001 0.00001 1.87867 A17 1.91747 -0.00000 -0.00001 -0.00001 -0.00002 1.91746 A18 1.92792 -0.00000 0.00001 0.00000 0.00001 1.92793 A19 1.88810 -0.00000 0.00000 -0.00001 -0.00001 1.88809 A20 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92173 A21 1.83141 0.00000 0.00000 0.00002 0.00002 1.83143 A22 1.95215 -0.00000 0.00001 -0.00001 0.00000 1.95215 A23 1.95692 0.00000 -0.00001 0.00003 0.00002 1.95694 A24 1.91918 0.00000 0.00000 0.00001 0.00001 1.91919 A25 1.95002 -0.00000 -0.00000 -0.00001 -0.00001 1.95001 A26 1.85594 -0.00000 -0.00001 -0.00003 -0.00004 1.85590 A27 2.09251 0.00000 0.00001 -0.00000 0.00001 2.09251 A28 2.12479 -0.00000 -0.00000 -0.00000 -0.00001 2.12479 A29 2.06273 0.00000 -0.00001 0.00001 0.00000 2.06273 A30 2.06564 -0.00000 0.00000 -0.00001 -0.00000 2.06563 A31 2.13938 0.00001 0.00001 0.00002 0.00003 2.13942 A32 2.07659 -0.00000 -0.00001 -0.00002 -0.00003 2.07656 A33 2.06191 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13145 0.00000 -0.00000 0.00001 0.00001 2.13145 A36 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08550 A37 2.05583 0.00000 0.00000 0.00001 0.00001 2.05584 A38 2.14096 -0.00000 -0.00000 -0.00001 -0.00001 2.14095 A39 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A40 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 A41 2.08704 0.00000 0.00000 0.00001 0.00001 2.08705 A42 2.15984 -0.00000 -0.00000 -0.00001 -0.00001 2.15984 A43 2.22637 -0.00000 -0.00001 0.00001 -0.00000 2.22637 A44 2.04277 0.00000 0.00001 0.00000 0.00001 2.04278 A45 2.01400 -0.00000 -0.00000 -0.00001 -0.00001 2.01399 A46 1.96816 0.00000 0.00001 0.00001 0.00001 1.96817 A47 2.19326 0.00000 -0.00000 0.00001 0.00001 2.19327 A48 2.12043 -0.00000 -0.00000 -0.00002 -0.00002 2.12042 A49 1.95293 -0.00000 0.00000 -0.00001 -0.00001 1.95292 A50 2.10028 0.00000 -0.00000 0.00001 0.00000 2.10028 A51 2.22996 0.00000 0.00000 -0.00000 0.00000 2.22996 A52 1.99350 0.00000 -0.00000 0.00001 0.00000 1.99350 A53 2.10095 -0.00000 -0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00001 -0.00000 2.18869 A55 2.12093 -0.00000 -0.00000 -0.00001 -0.00001 2.12092 A56 2.07883 0.00000 0.00000 0.00000 0.00001 2.07884 A57 2.08342 -0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A59 2.10803 -0.00000 -0.00000 -0.00001 -0.00001 2.10803 A60 2.07174 0.00000 0.00000 0.00001 0.00001 2.07174 A61 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A63 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A64 2.09884 -0.00000 0.00000 -0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 -0.00000 0.00000 0.00000 2.08775 A68 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07938 A72 2.09942 0.00000 -0.00000 0.00000 -0.00000 2.09942 A73 3.14187 -0.00000 0.00000 0.00000 0.00001 3.14188 A74 3.14126 0.00000 0.00002 -0.00000 0.00001 3.14127 D1 -0.00578 0.00000 -0.00006 0.00007 0.00001 -0.00576 D2 3.08078 0.00000 -0.00001 0.00005 0.00004 3.08082 D3 0.00205 -0.00000 0.00006 -0.00007 -0.00001 0.00204 D4 3.13749 -0.00000 0.00002 -0.00004 -0.00002 3.13747 D5 -2.84950 -0.00000 0.00007 0.00011 0.00017 -2.84932 D6 -0.76938 0.00000 0.00008 0.00012 0.00020 -0.76918 D7 1.31370 0.00000 0.00007 0.00009 0.00016 1.31386 D8 0.00319 0.00000 -0.00004 0.00007 0.00002 0.00321 D9 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D10 -0.01133 -0.00000 0.00002 -0.00005 -0.00003 -0.01136 D11 3.13326 -0.00000 0.00001 -0.00001 -0.00000 3.13326 D12 -0.01282 0.00000 -0.00003 0.00002 -0.00001 -0.01283 D13 -3.04082 0.00000 0.00000 0.00007 0.00007 -3.04075 D14 0.00596 -0.00000 0.00005 -0.00006 -0.00001 0.00594 D15 -3.12784 0.00000 0.00000 0.00001 0.00001 -3.12783 D16 0.01599 0.00000 0.00001 0.00002 0.00002 0.01601 D17 -3.12844 -0.00000 0.00001 -0.00002 -0.00000 -3.12844 D18 3.03165 -0.00000 -0.00003 -0.00003 -0.00006 3.03159 D19 -0.11278 -0.00000 -0.00002 -0.00006 -0.00008 -0.11286 D20 1.75922 -0.00000 -0.00004 -0.00006 -0.00010 1.75912 D21 -0.34834 -0.00000 -0.00005 -0.00007 -0.00012 -0.34846 D22 -2.44091 -0.00000 -0.00005 -0.00008 -0.00012 -2.44104 D23 -1.24444 0.00000 -0.00001 -0.00001 -0.00001 -1.24445 D24 2.93119 0.00000 -0.00002 -0.00002 -0.00003 2.93115 D25 0.83861 -0.00000 -0.00001 -0.00002 -0.00003 0.83858 D26 0.00802 -0.00000 0.00004 -0.00005 -0.00001 0.00801 D27 -3.08114 -0.00000 -0.00000 -0.00003 -0.00004 -3.08118 D28 -0.00653 0.00000 0.00001 -0.00001 0.00000 -0.00653 D29 -3.13882 0.00000 -0.00001 0.00003 0.00001 -3.13881 D30 1.21164 -0.00000 0.00003 -0.00000 0.00003 1.21166 D31 -0.89047 -0.00000 0.00001 -0.00001 0.00000 -0.89046 D32 -2.94704 0.00000 0.00002 0.00003 0.00005 -2.94699 D33 -2.99357 0.00000 0.00003 0.00001 0.00005 -2.99352 D34 1.18751 -0.00000 0.00002 0.00001 0.00003 1.18754 D35 -0.86906 0.00000 0.00002 0.00005 0.00008 -0.86899 D36 -0.88906 0.00000 0.00004 0.00001 0.00005 -0.88901 D37 -2.99116 -0.00000 0.00002 0.00001 0.00003 -2.99113 D38 1.23545 0.00000 0.00003 0.00005 0.00008 1.23552 D39 -0.06868 -0.00000 -0.00001 0.00003 0.00002 -0.06866 D40 -3.12342 -0.00000 -0.00003 0.00001 -0.00002 -3.12344 D41 1.95882 0.00000 0.00001 0.00005 0.00005 1.95888 D42 -1.09592 0.00000 -0.00001 0.00003 0.00002 -1.09590 D43 -2.21034 -0.00000 0.00000 0.00002 0.00002 -2.21032 D44 1.01810 -0.00000 -0.00002 0.00000 -0.00002 1.01808 D45 0.10484 -0.00000 -0.00009 -0.00006 -0.00016 0.10468 D46 -3.02658 -0.00000 -0.00008 -0.00005 -0.00013 -3.02672 D47 -1.94557 -0.00000 -0.00009 -0.00010 -0.00019 -1.94576 D48 1.20620 -0.00000 -0.00008 -0.00008 -0.00016 1.20603 D49 2.24349 -0.00000 -0.00009 -0.00008 -0.00017 2.24333 D50 -0.88793 -0.00000 -0.00008 -0.00007 -0.00014 -0.88807 D51 -3.08636 -0.00000 -0.00004 -0.00001 -0.00005 -3.08641 D52 -0.00572 -0.00000 -0.00003 -0.00003 -0.00006 -0.00578 D53 -0.02856 -0.00000 -0.00002 0.00000 -0.00001 -0.02857 D54 3.05208 -0.00000 -0.00001 -0.00001 -0.00002 3.05206 D55 0.04051 0.00000 0.00005 0.00003 0.00008 0.04059 D56 3.13508 0.00000 0.00006 0.00003 0.00009 3.13517 D57 -3.01566 -0.00000 0.00003 0.00001 0.00004 -3.01562 D58 0.07891 -0.00000 0.00004 0.00001 0.00005 0.07896 D59 3.13611 0.00000 -0.00002 0.00000 -0.00002 3.13609 D60 -0.05256 0.00000 -0.00002 -0.00001 -0.00003 -0.05259 D61 0.05323 0.00000 -0.00003 0.00002 -0.00001 0.05322 D62 -3.13544 0.00000 -0.00003 0.00000 -0.00002 -3.13546 D63 -3.10145 -0.00000 0.00003 -0.00001 0.00002 -3.10143 D64 0.08428 0.00000 0.00003 0.00001 0.00005 0.08433 D65 0.08793 -0.00000 0.00003 0.00001 0.00003 0.08796 D66 -3.00953 0.00000 0.00003 0.00003 0.00006 -3.00947 D67 -0.03859 0.00000 -0.00000 0.00001 0.00000 -0.03858 D68 3.05662 0.00000 -0.00001 -0.00001 -0.00002 3.05660 D69 3.04880 -0.00000 -0.00002 -0.00002 -0.00004 3.04876 D70 -0.04445 -0.00000 -0.00003 -0.00001 -0.00005 -0.04450 D71 0.08648 0.00000 -0.00004 0.00006 0.00002 0.08650 D72 -3.11463 0.00000 0.00001 0.00004 0.00005 -3.11458 D73 -3.06514 0.00000 -0.00005 0.00005 -0.00001 -3.06515 D74 0.01694 0.00000 -0.00001 0.00003 0.00002 0.01696 D75 0.00205 0.00000 -0.00005 0.00006 0.00001 0.00206 D76 3.13379 0.00000 -0.00003 0.00003 -0.00000 3.13379 D77 -3.13282 0.00000 -0.00001 0.00003 0.00002 -3.13280 D78 -0.00107 -0.00000 0.00001 -0.00001 0.00000 -0.00107 D79 -3.08776 -0.00000 -0.00004 0.00023 0.00019 -3.08758 D80 0.05488 -0.00000 -0.00004 0.00023 0.00019 0.05507 D81 0.06424 0.00000 -0.00007 0.00027 0.00020 0.06444 D82 -3.07630 0.00000 -0.00006 0.00027 0.00020 -3.07610 D83 -3.13844 0.00000 0.00000 0.00000 0.00001 -3.13843 D84 0.00774 0.00000 -0.00000 0.00002 0.00002 0.00776 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 -0.00000 -0.00000 0.00002 0.00002 -3.13488 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00001 3.13861 D88 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 -0.00000 -0.00000 -0.00001 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D93 3.13644 0.00000 0.00001 -0.00002 -0.00001 3.13643 D94 -0.00386 0.00000 0.00000 -0.00001 -0.00001 -0.00387 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13935 -0.00000 0.00000 -0.00001 -0.00001 3.13934 D98 -0.00194 -0.00000 -0.00000 -0.00001 -0.00001 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D102 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00001 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000857 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-2.524812D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233577 5.343598 7.762193 2 9 0 -0.194875 7.364120 1.413227 3 9 0 2.992288 10.100989 4.849065 4 8 0 2.755980 5.899063 5.089577 5 1 0 1.812730 5.708026 5.018645 6 7 0 4.877518 6.224641 1.532786 7 7 0 4.821916 8.232418 2.564325 8 7 0 4.703509 7.230554 3.463502 9 7 0 1.900743 7.716485 8.766751 10 7 0 -0.131727 9.170348 15.925630 11 6 0 4.927303 7.576849 1.426882 12 6 0 4.727002 6.045630 2.829604 13 6 0 4.437962 7.513927 4.849137 14 6 0 2.942449 7.292125 5.172698 15 6 0 2.057873 8.057003 4.146479 16 6 0 1.276781 7.346056 3.236500 17 6 0 0.554239 8.056516 2.295569 18 6 0 0.536983 9.448201 2.271837 19 6 0 1.343682 10.154757 3.147255 20 6 0 2.095990 9.442765 4.037372 21 6 0 2.587835 7.820742 6.500110 22 6 0 2.231342 7.104707 7.621004 23 6 0 1.795028 5.502441 9.373731 24 6 0 1.660149 6.847718 9.749137 25 6 0 1.278625 7.323792 11.083929 26 6 0 1.083195 6.438466 12.146912 27 6 0 0.720370 6.909306 13.394930 28 6 0 0.548923 8.281841 13.593312 29 6 0 0.744022 9.176192 12.536407 30 6 0 1.106271 8.695337 11.293292 31 6 0 0.173361 8.772140 14.880858 32 1 0 5.051311 8.091466 0.488585 33 1 0 4.635135 5.108513 3.350189 34 1 0 1.258665 6.267429 3.204413 35 1 0 -0.149828 9.934437 1.585333 36 1 0 2.596093 8.894787 6.619517 37 1 0 1.645884 4.628389 9.985842 38 1 0 1.216208 5.375048 12.012201 39 1 0 0.570730 6.222217 14.214385 40 1 0 0.610641 10.236142 12.694810 41 1 0 1.258739 9.376176 10.469347 42 1 0 4.716299 8.544588 5.032605 43 1 0 5.024078 6.850059 5.481115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091492 0.000000 3 F 5.629807 5.427103 0.000000 4 O 2.779267 4.936546 4.215432 0.000000 5 H 2.799460 4.446590 4.551728 0.965011 0.000000 6 N 6.824381 5.200180 5.438554 4.154237 4.670227 7 N 6.485569 5.219881 3.472626 4.011176 4.631570 8 N 5.304707 5.311839 3.617659 2.865285 3.618447 9 N 2.598174 7.654416 4.714403 4.189995 4.253228 10 N 9.320964 14.624509 11.546248 11.681618 11.607364 11 C 7.237384 5.126611 4.671927 4.576564 5.108211 12 C 5.571396 5.288611 4.851122 3.002314 3.660445 13 C 4.249181 5.769844 2.963589 2.344069 3.190902 14 C 3.317340 4.897102 2.827886 1.407942 1.951759 15 C 4.524028 3.609103 2.354705 2.456316 2.517630 16 C 5.040555 2.343165 3.623946 2.777717 2.479198 17 C 6.329619 1.348745 4.079741 4.160378 3.809770 18 C 7.061884 2.369857 3.618945 5.045789 4.812628 19 C 6.725832 3.627901 2.370010 4.886525 4.847217 20 C 5.540433 4.056472 1.376755 3.755069 3.871874 21 C 2.802605 5.816215 2.844127 2.389713 2.694271 22 C 1.766762 6.670106 4.152154 2.852533 2.982989 23 C 1.677680 8.413988 6.561454 4.408482 4.359972 24 C 2.557175 8.555418 6.030677 4.879784 4.868237 25 C 3.983345 9.782398 7.037258 6.335984 6.299495 26 C 4.663462 10.849069 8.385540 7.272905 7.202636 27 C 6.038954 12.025212 9.401078 8.610644 8.532202 28 C 6.743388 12.237235 9.259654 9.102870 9.041385 29 C 6.300847 11.308858 8.062579 8.381099 8.347877 30 C 4.997363 10.053895 6.860101 7.001912 6.985292 31 C 8.165463 13.546040 10.504716 10.525857 10.456556 32 H 8.270174 5.376472 5.224130 5.589660 6.057279 33 H 5.028769 5.671735 5.465381 2.679862 3.333036 34 H 4.751555 2.554184 4.517356 2.435465 1.977715 35 H 8.056676 2.576466 4.533496 6.083395 5.788075 36 H 3.748076 6.102286 2.178621 3.367587 3.651286 37 H 2.408635 9.184897 7.625525 5.178835 5.085912 38 H 4.370194 10.875928 8.763532 7.111133 7.026844 39 H 6.720700 12.874771 10.421998 9.388390 9.293471 40 H 7.134537 11.669254 8.200380 9.014006 8.992906 41 H 4.953855 9.390137 5.926054 6.578296 6.593359 42 H 4.884762 6.213938 2.329867 3.293160 4.059186 43 H 3.906359 6.636975 3.885383 2.490375 3.439604 6 7 8 9 10 6 N 0.000000 7 N 2.257949 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963481 6.875284 6.017979 0.000000 10 N 15.521716 14.280853 13.507292 7.582493 0.000000 11 C 1.357262 1.317063 2.077938 7.940607 15.438481 12 C 1.317739 2.204863 1.344033 6.784483 14.313525 13 C 3.585199 2.425699 1.439027 4.671853 12.096052 14 C 4.258283 3.349650 2.454888 3.765959 11.340362 15 C 4.259030 3.189657 2.854622 4.635467 12.032551 16 C 4.138299 3.715567 3.436180 5.577654 12.896742 17 C 4.756926 4.279747 4.388932 6.618526 13.692688 18 C 5.456902 4.463668 4.868056 6.858760 13.672982 19 C 5.526329 4.016629 4.465357 6.150953 12.900881 20 C 4.936210 3.326481 3.467327 5.038372 12.098248 21 C 5.697762 4.544337 3.747718 2.370786 9.902417 22 C 6.696503 5.792478 4.838622 1.340263 8.877938 23 C 8.455988 7.936172 6.810025 2.298171 7.751987 24 C 8.845796 7.970927 6.994127 1.333313 6.837726 25 C 10.265695 9.271686 8.355204 2.431163 5.370375 26 C 11.273965 10.441373 9.441170 3.705025 4.818497 27 C 12.588134 11.656556 10.705226 4.844054 3.498974 28 C 12.977869 11.827911 10.999038 5.044080 2.586974 29 C 12.119287 10.814913 10.088639 4.204647 3.500543 30 C 10.751470 9.498167 8.740213 2.823605 4.818384 31 C 14.380190 13.175634 12.379610 6.440540 1.158964 32 H 2.146065 2.093128 3.116451 8.865366 16.319626 33 H 2.146496 3.226647 2.126164 6.604359 14.048601 34 H 3.986510 4.119181 3.586320 5.783738 13.122099 35 H 6.248164 5.345422 5.864588 7.790823 14.360650 36 H 6.181376 4.673072 4.143827 2.546080 9.701581 37 H 9.189430 8.840538 7.659063 3.329785 7.685725 38 H 11.133065 10.508475 9.417241 4.060032 5.615706 39 H 13.392960 12.563335 11.561924 5.803317 3.480414 40 H 12.605124 11.152420 10.535757 4.841765 3.482129 41 H 10.143464 8.746073 8.096419 2.462840 5.634428 42 H 4.202009 2.490183 2.046688 4.749416 11.939553 43 H 4.000241 3.234106 2.078052 4.615336 11.876614 11 12 13 14 15 11 C 0.000000 12 C 2.086236 0.000000 13 C 3.457635 2.513554 0.000000 14 C 4.248747 3.198198 1.546107 0.000000 15 C 3.982509 3.592218 2.540371 1.555840 0.000000 16 C 4.080967 3.709541 3.552723 2.554647 1.394135 17 C 4.484237 4.662703 4.679574 3.816505 2.384697 18 C 4.846733 5.426311 5.059796 4.341651 2.786184 19 C 4.737893 5.332230 4.409643 3.853977 2.430862 20 C 4.279326 4.463345 3.140734 2.575017 1.390573 21 C 5.591980 4.604311 2.498563 1.472145 2.424099 22 C 6.771873 5.505223 3.566494 2.556364 3.606838 23 C 8.790149 7.191462 5.612765 4.708314 5.824005 24 C 8.970276 7.611102 5.671867 4.773425 5.745461 25 C 10.326444 9.036531 6.992152 6.141007 7.019476 26 C 11.445179 10.012187 8.103617 7.268096 8.220498 27 C 12.703467 11.332482 9.338985 8.525801 9.414880 28 C 12.949488 11.760714 9.600777 8.809952 9.569229 29 C 11.978284 10.949273 8.689214 7.912458 8.565610 30 C 10.639424 9.579387 7.350036 6.542341 7.238091 31 C 14.319153 13.168228 10.972937 10.203267 10.921982 32 H 1.077316 3.125858 4.441189 5.198765 4.726737 33 H 3.142794 1.075936 2.841081 3.309816 3.996242 34 H 4.281717 3.495574 3.790357 2.785548 2.174580 35 H 5.600053 6.360385 6.128549 5.423392 3.867580 36 H 5.842513 5.198260 2.904049 2.186727 2.665985 37 H 9.628962 7.919192 6.519798 5.651807 6.784046 38 H 11.431060 9.853702 8.140270 7.309849 8.352896 39 H 13.577002 12.121016 10.214297 9.408606 10.341217 40 H 12.356035 11.481599 9.144038 8.407540 8.939636 41 H 9.922808 9.027019 6.720282 5.935709 6.508264 42 H 3.739289 3.331384 1.083233 2.175967 2.844325 43 H 4.119999 2.786731 1.087956 2.150284 3.469343 16 17 18 19 20 16 C 0.000000 17 C 1.382813 0.000000 18 C 2.428352 1.391994 0.000000 19 C 2.810915 2.398166 1.384320 0.000000 20 C 2.389286 2.707870 2.355345 1.365726 0.000000 21 C 3.548991 4.676458 4.973219 4.270501 2.989640 22 C 4.493696 5.663821 6.080823 5.486817 4.281034 23 C 6.429082 7.626482 8.221229 7.785676 6.640291 24 C 6.542916 7.631507 7.995875 7.390635 6.288759 25 C 7.847461 8.848553 9.094840 8.426707 7.403520 26 C 8.958607 9.997342 10.337987 9.740251 8.707251 27 C 10.183027 11.159727 11.410645 10.767372 9.791560 28 C 10.424444 11.299991 11.381403 10.642347 9.749726 29 C 9.493234 10.303613 10.270261 9.459036 8.610022 30 C 8.170773 9.037248 9.070697 8.279142 7.361153 31 C 11.783137 12.611371 12.632367 11.872603 11.033015 32 H 4.727974 4.846655 5.039829 5.007215 4.811841 33 H 4.037086 5.143603 6.065524 6.028219 5.070031 34 H 1.079256 2.126745 3.392320 3.888677 3.387875 35 H 3.385452 2.127612 1.086012 2.172261 3.361241 36 H 3.947651 4.854728 4.842367 3.900340 2.686606 37 H 7.285298 8.490232 9.163303 8.797632 7.665840 38 H 8.994524 10.101554 10.579537 10.072196 8.995457 39 H 11.057825 12.059150 12.370633 11.770458 10.782854 40 H 9.912415 10.625355 10.452973 9.576000 8.819691 41 H 7.512376 8.309541 8.229538 7.363860 6.486581 42 H 4.061127 5.005229 5.089699 4.185896 2.943336 43 H 4.396196 5.619849 6.097855 5.469300 4.168959 21 22 23 24 25 21 C 0.000000 22 C 1.377024 0.000000 23 C 3.776342 2.414473 0.000000 24 C 3.516184 2.218390 1.403172 0.000000 25 C 4.792952 3.598266 2.551229 1.467609 0.000000 26 C 6.005081 4.716563 3.012206 2.499938 1.397114 27 C 7.201158 5.971553 4.393655 3.765473 2.413332 28 C 7.394815 6.315429 5.204105 4.250790 2.783402 29 C 6.455522 5.537541 4.960199 3.745658 2.413892 30 C 5.092597 4.157113 3.788625 2.470808 1.398096 31 C 8.773356 7.727943 6.606752 5.678776 4.211412 32 H 6.502341 7.732872 9.810822 9.940055 11.273145 33 H 4.633533 5.291774 6.671165 7.267868 8.716900 34 H 3.878285 4.599284 6.239662 6.582654 7.950036 35 H 6.009787 7.078606 9.169744 8.913560 9.953858 36 H 1.080694 2.083364 4.442456 3.854997 4.912711 37 H 4.819618 3.473813 1.077447 2.231962 2.933577 38 H 6.184329 4.827508 2.704216 2.736293 2.159442 39 H 8.132283 6.856318 5.044692 4.638591 3.393278 40 H 6.936697 6.178678 5.902564 4.610843 3.394543 41 H 4.465503 3.770754 4.061256 2.659498 2.142519 42 H 2.684750 3.866274 6.052591 5.870698 7.065866 43 H 2.813514 3.527513 5.234052 5.434339 6.756062 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403237 1.397355 0.000000 29 C 2.786016 2.424127 1.398204 0.000000 30 C 2.413020 2.784907 2.402438 1.381224 0.000000 31 C 3.707869 2.444862 1.428010 2.446500 3.707674 32 H 12.425576 13.664856 13.857908 12.840536 11.518233 33 H 9.579530 10.930007 11.475570 10.773735 9.402716 34 H 8.945856 10.224892 10.606169 9.788354 8.446770 35 H 11.193262 12.221917 12.141289 11.013625 9.866997 36 H 6.234940 7.305252 7.293863 6.206364 4.909534 37 H 2.874583 4.204883 5.250226 5.291620 4.305888 38 H 1.080138 2.124087 3.375593 3.866063 3.399005 39 H 2.140988 1.079810 2.151339 3.401706 3.864700 40 H 3.865985 3.401477 2.151839 1.079990 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261269 9.411168 9.524797 8.513809 7.228501 43 H 7.754536 9.008546 9.374688 8.573618 7.248150 31 32 33 34 35 31 C 0.000000 32 H 15.211680 0.000000 33 H 12.895189 4.154514 0.000000 34 H 11.991281 5.008691 3.572798 0.000000 35 H 13.350145 5.625944 7.021405 4.248791 0.000000 36 H 8.610135 6.652949 5.402043 4.511613 5.827861 37 H 6.580287 10.667132 7.293698 6.987429 10.096895 38 H 4.566942 12.445106 9.316144 8.852981 11.461835 39 H 2.665370 14.559096 11.652917 11.031536 13.183048 40 H 2.667081 13.164768 11.393466 10.307194 11.139562 41 H 4.583048 10.754055 8.960771 7.902125 9.012293 42 H 10.847956 4.578828 3.826712 4.525812 6.123280 43 H 10.750769 5.144626 2.779407 4.438600 7.173550 36 37 38 39 40 36 H 0.000000 37 H 5.516992 0.000000 38 H 6.585871 2.201875 0.000000 39 H 8.302214 4.645086 2.446212 0.000000 40 H 6.530731 6.313251 4.945999 4.292120 0.000000 41 H 4.103833 4.788021 4.288500 4.944302 2.472298 42 H 2.671367 7.021298 8.426825 10.338483 8.855911 43 H 3.372238 6.053147 7.702638 9.823264 9.109412 41 42 43 41 H 0.000000 42 H 6.496493 0.000000 43 H 6.741032 1.779696 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355663 0.0584271 0.0556288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0892987571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0541068904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000091 0.000029 0.000002 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3049 2902. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 6 cycles NFock= 6 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 0.000001744 0.000002029 -0.000003804 2 9 -0.000002534 0.000003084 0.000001073 3 9 -0.000001262 -0.000000911 -0.000001262 4 8 0.000001053 0.000005378 0.000001025 5 1 -0.000003902 0.000000247 -0.000001548 6 7 -0.000003230 -0.000000594 0.000000721 7 7 -0.000000530 0.000003428 0.000000767 8 7 0.000001069 0.000002395 -0.000000262 9 7 -0.000000555 0.000001701 0.000004972 10 7 0.000003623 -0.000001480 -0.000000143 11 6 -0.000003125 -0.000005011 0.000001945 12 6 -0.000002305 -0.000002401 -0.000004274 13 6 0.000001913 0.000001872 -0.000004307 14 6 -0.000002721 -0.000009430 -0.000000279 15 6 -0.000004137 0.000006457 -0.000002474 16 6 -0.000001615 -0.000002629 0.000002264 17 6 0.000001338 0.000001822 0.000003050 18 6 -0.000001423 0.000002703 -0.000000928 19 6 -0.000002086 0.000001189 -0.000002007 20 6 0.000005095 -0.000000433 0.000005864 21 6 0.000001223 0.000003595 0.000001245 22 6 -0.000001027 -0.000005754 -0.000004570 23 6 -0.000003186 -0.000002435 0.000004584 24 6 0.000002660 0.000001140 -0.000004873 25 6 0.000001243 -0.000001367 0.000000245 26 6 -0.000000276 0.000000446 0.000003558 27 6 0.000002501 -0.000002486 -0.000002741 28 6 0.000001925 0.000000376 0.000001012 29 6 0.000003045 -0.000002402 -0.000000078 30 6 0.000001415 0.000002064 0.000001937 31 6 0.000003578 0.000000432 0.000001975 32 1 -0.000001700 0.000000047 -0.000000139 33 1 -0.000001588 -0.000001174 -0.000002376 34 1 -0.000002143 0.000001400 -0.000002599 35 1 0.000000531 0.000003527 0.000001497 36 1 0.000001720 -0.000000573 0.000000566 37 1 -0.000000752 0.000000080 -0.000000606 38 1 0.000000276 -0.000000730 -0.000000304 39 1 0.000001376 -0.000000899 0.000000598 40 1 0.000003227 0.000000097 0.000001283 41 1 0.000002235 -0.000000589 0.000000742 42 1 -0.000001085 -0.000001471 0.000000137 43 1 -0.000001606 -0.000002742 -0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009430 RMS 0.000002546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004922 RMS 0.000001107 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.37D-09 DEPred=-2.52D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.37D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00098 0.00364 0.00551 0.00619 0.01152 Eigenvalues --- 0.01186 0.01448 0.01559 0.01619 0.01839 Eigenvalues --- 0.01859 0.01911 0.01978 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02227 0.02234 0.02253 0.02258 0.02269 Eigenvalues --- 0.02328 0.02349 0.02355 0.02481 0.02519 Eigenvalues --- 0.02571 0.02607 0.03584 0.04671 0.05380 Eigenvalues --- 0.05534 0.06065 0.06484 0.06902 0.07414 Eigenvalues --- 0.07906 0.08366 0.09299 0.12035 0.12763 Eigenvalues --- 0.15566 0.15873 0.15948 0.15974 0.15999 Eigenvalues --- 0.16002 0.16008 0.16017 0.16044 0.16094 Eigenvalues --- 0.16212 0.16516 0.19855 0.21957 0.22054 Eigenvalues --- 0.22735 0.22999 0.23368 0.23690 0.23824 Eigenvalues --- 0.24033 0.24094 0.24539 0.24950 0.24994 Eigenvalues --- 0.25091 0.25287 0.25800 0.25877 0.26542 Eigenvalues --- 0.28213 0.28432 0.32928 0.34078 0.34902 Eigenvalues --- 0.35123 0.35446 0.35515 0.35785 0.35814 Eigenvalues --- 0.35878 0.35934 0.35951 0.36076 0.36228 Eigenvalues --- 0.36332 0.36479 0.37042 0.38961 0.40455 Eigenvalues --- 0.41185 0.41574 0.42233 0.42636 0.42962 Eigenvalues --- 0.44179 0.45347 0.46063 0.46249 0.46788 Eigenvalues --- 0.47036 0.47259 0.47435 0.48549 0.49998 Eigenvalues --- 0.50241 0.52121 0.52293 0.52535 0.53703 Eigenvalues --- 0.54224 0.54753 0.55968 0.56463 0.57740 Eigenvalues --- 0.61074 0.71556 1.28933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.95323887D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32891 -0.32891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015760 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 3.33870 -0.00000 -0.00001 -0.00001 -0.00002 3.33867 R2 3.17036 0.00000 0.00000 0.00001 0.00001 3.17037 R3 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60169 -0.00000 -0.00001 -0.00001 -0.00002 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66062 -0.00000 -0.00001 -0.00001 -0.00002 2.66061 R7 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R8 2.49017 -0.00000 0.00000 -0.00000 -0.00000 2.49017 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53985 0.00000 -0.00000 0.00000 0.00000 2.53985 R12 2.71937 -0.00000 0.00000 -0.00001 -0.00000 2.71936 R13 2.53273 0.00000 0.00000 0.00001 0.00001 2.53274 R14 2.51960 -0.00000 0.00000 -0.00000 0.00000 2.51960 R15 2.19012 -0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 0.00000 2.03583 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92172 0.00000 0.00000 0.00001 0.00001 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94011 0.00000 0.00000 0.00001 0.00002 2.94013 R22 2.78195 0.00000 -0.00001 0.00000 -0.00001 2.78194 R23 2.63453 0.00000 0.00000 0.00000 0.00001 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 -0.00000 2.63049 R28 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R29 2.05227 -0.00000 0.00000 -0.00000 -0.00000 2.05227 R30 2.58085 0.00000 0.00000 0.00001 0.00001 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77338 0.00000 -0.00000 0.00001 0.00000 2.77338 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 -0.00000 0.00000 0.00000 2.64202 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 0.00000 0.00000 -0.00000 0.00000 2.04117 R40 2.64062 0.00000 -0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61014 -0.00000 0.00000 -0.00000 -0.00000 2.61014 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 -0.00001 -0.00001 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10698 -0.00000 0.00000 -0.00000 0.00000 2.10699 A7 2.25360 -0.00000 -0.00001 -0.00001 -0.00001 2.25359 A8 1.95730 -0.00000 -0.00000 -0.00000 -0.00000 1.95730 A9 2.01039 0.00000 0.00000 0.00000 0.00001 2.01040 A10 2.15087 -0.00000 -0.00000 0.00000 -0.00000 2.15087 A11 2.12189 -0.00000 0.00000 -0.00001 -0.00000 2.12189 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21960 -0.00000 -0.00000 -0.00000 -0.00001 2.21959 A14 2.13907 0.00000 0.00000 0.00001 0.00001 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87867 0.00000 0.00000 0.00001 0.00001 1.87868 A17 1.91746 -0.00000 -0.00001 -0.00001 -0.00001 1.91745 A18 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88809 -0.00000 -0.00000 -0.00001 -0.00001 1.88808 A20 1.92173 0.00000 0.00000 0.00001 0.00001 1.92173 A21 1.83143 0.00000 0.00001 0.00000 0.00001 1.83144 A22 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95694 0.00000 0.00001 0.00001 0.00001 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00001 1.91919 A25 1.95001 -0.00000 -0.00000 -0.00000 -0.00001 1.95000 A26 1.85590 -0.00000 -0.00001 -0.00001 -0.00002 1.85588 A27 2.09251 -0.00000 0.00000 -0.00001 -0.00000 2.09251 A28 2.12479 -0.00000 -0.00000 -0.00000 -0.00000 2.12478 A29 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 A30 2.06563 -0.00000 -0.00000 -0.00001 -0.00001 2.06562 A31 2.13942 0.00000 0.00001 0.00002 0.00003 2.13944 A32 2.07656 -0.00000 -0.00001 -0.00001 -0.00002 2.07654 A33 2.06190 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 -0.00000 -0.00000 -0.00000 2.08887 A35 2.13145 0.00000 0.00000 0.00001 0.00001 2.13146 A36 2.08550 -0.00000 -0.00000 -0.00000 -0.00001 2.08550 A37 2.05584 0.00000 0.00000 0.00001 0.00001 2.05585 A38 2.14095 -0.00000 -0.00000 -0.00000 -0.00001 2.14095 A39 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 A40 2.03536 0.00000 0.00000 0.00001 0.00001 2.03536 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15984 -0.00000 -0.00000 -0.00001 -0.00001 2.15983 A43 2.22637 -0.00000 -0.00000 -0.00000 -0.00000 2.22637 A44 2.04278 0.00000 0.00000 0.00000 0.00001 2.04279 A45 2.01399 0.00000 -0.00000 0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19327 0.00000 0.00000 0.00000 0.00001 2.19328 A48 2.12042 -0.00000 -0.00001 -0.00000 -0.00001 2.12041 A49 1.95292 -0.00000 -0.00000 -0.00001 -0.00001 1.95291 A50 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A51 2.22996 0.00000 0.00000 0.00001 0.00001 2.22997 A52 1.99350 0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 -0.00000 -0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 -0.00000 0.00000 -0.00000 2.18869 A55 2.12092 0.00000 -0.00000 0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07885 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 -0.00000 0.00000 0.00000 2.10341 A59 2.10803 -0.00000 -0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 -0.00000 0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 -0.00000 0.00000 -0.00000 2.10439 A71 2.07938 -0.00000 0.00000 -0.00000 0.00000 2.07938 A72 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14127 -0.00000 0.00000 -0.00001 -0.00000 3.14127 D1 -0.00576 0.00000 0.00000 0.00001 0.00001 -0.00575 D2 3.08082 0.00000 0.00001 0.00001 0.00002 3.08084 D3 0.00204 -0.00000 -0.00000 -0.00000 -0.00001 0.00204 D4 3.13747 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0.00001 -0.00000 -3.12344 D41 1.95888 0.00000 0.00002 0.00001 0.00003 1.95890 D42 -1.09590 0.00000 0.00001 0.00001 0.00002 -1.09589 D43 -2.21032 -0.00000 0.00001 -0.00000 0.00001 -2.21032 D44 1.01808 -0.00000 -0.00001 0.00000 -0.00000 1.01808 D45 0.10468 -0.00000 -0.00005 -0.00006 -0.00011 0.10457 D46 -3.02672 -0.00000 -0.00004 -0.00004 -0.00008 -3.02680 D47 -1.94576 -0.00000 -0.00006 -0.00006 -0.00012 -1.94588 D48 1.20603 -0.00000 -0.00005 -0.00005 -0.00010 1.20593 D49 2.24333 -0.00000 -0.00006 -0.00006 -0.00011 2.24322 D50 -0.88807 -0.00000 -0.00005 -0.00004 -0.00009 -0.88816 D51 -3.08641 0.00000 -0.00002 0.00000 -0.00001 -3.08642 D52 -0.00578 -0.00000 -0.00002 -0.00002 -0.00004 -0.00582 D53 -0.02857 0.00000 -0.00000 -0.00000 -0.00001 -0.02858 D54 3.05206 -0.00000 -0.00001 -0.00002 -0.00003 3.05203 D55 0.04059 -0.00000 0.00003 -0.00001 0.00002 0.04061 D56 3.13517 -0.00000 0.00003 -0.00000 0.00002 3.13519 D57 -3.01562 -0.00000 0.00001 -0.00000 0.00001 -3.01560 D58 0.07896 -0.00000 0.00002 0.00000 0.00002 0.07898 D59 3.13609 0.00000 -0.00001 0.00000 -0.00000 3.13609 D60 -0.05259 0.00000 -0.00001 0.00000 -0.00000 -0.05259 D61 0.05322 0.00000 -0.00000 0.00002 0.00002 0.05324 D62 -3.13546 0.00000 -0.00001 0.00002 0.00002 -3.13545 D63 -3.10143 -0.00000 0.00001 -0.00000 0.00000 -3.10142 D64 0.08433 -0.00000 0.00002 -0.00001 0.00001 0.08433 D65 0.08796 -0.00000 0.00001 -0.00000 0.00001 0.08797 D66 -3.00947 -0.00000 0.00002 -0.00001 0.00001 -3.00946 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 -0.00001 0.00000 -0.00000 3.05660 D69 3.04876 0.00000 -0.00001 0.00000 -0.00001 3.04875 D70 -0.04450 0.00000 -0.00001 0.00000 -0.00001 -0.04451 D71 0.08650 0.00000 0.00001 0.00004 0.00004 0.08654 D72 -3.11458 0.00000 0.00002 0.00004 0.00005 -3.11453 D73 -3.06515 0.00000 -0.00000 0.00002 0.00002 -3.06512 D74 0.01696 0.00000 0.00001 0.00002 0.00003 0.01699 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 0.00000 -0.00000 -0.00000 -0.00000 3.13379 D77 -3.13280 0.00000 0.00001 -0.00002 -0.00001 -3.13282 D78 -0.00107 -0.00000 0.00000 -0.00002 -0.00002 -0.00109 D79 -3.08758 -0.00000 0.00006 -0.00015 -0.00009 -3.08767 D80 0.05507 -0.00000 0.00006 -0.00015 -0.00008 0.05499 D81 0.06444 -0.00000 0.00007 -0.00015 -0.00009 0.06435 D82 -3.07610 0.00000 0.00007 -0.00015 -0.00008 -3.07618 D83 -3.13843 0.00000 0.00000 0.00000 0.00001 -3.13842 D84 0.00776 0.00000 0.00001 -0.00001 -0.00000 0.00776 D85 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D86 -3.13488 -0.00000 0.00001 -0.00001 -0.00001 -3.13489 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00001 3.13860 D88 -0.00156 -0.00000 -0.00000 -0.00001 -0.00001 -0.00157 D89 -0.00196 0.00000 -0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D91 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13643 0.00000 -0.00000 0.00001 0.00001 3.13644 D94 -0.00387 0.00000 -0.00000 0.00001 0.00001 -0.00387 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 -0.00000 -0.00000 0.00000 0.00000 3.13934 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14122 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000739 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.038341D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233608 5.343573 7.762197 2 9 0 -0.194984 7.364047 1.413433 3 9 0 2.992361 10.100944 4.849069 4 8 0 2.756132 5.899021 5.089597 5 1 0 1.812886 5.707970 5.018626 6 7 0 4.877416 6.224749 1.532680 7 7 0 4.821821 8.232502 2.564273 8 7 0 4.703572 7.230608 3.463437 9 7 0 1.900860 7.716470 8.766754 10 7 0 -0.131881 9.170418 15.925541 11 6 0 4.927107 7.576960 1.426803 12 6 0 4.727073 6.045698 2.829513 13 6 0 4.438077 7.513922 4.849092 14 6 0 2.942580 7.292076 5.172713 15 6 0 2.057929 8.056950 4.146542 16 6 0 1.276792 7.345990 3.236608 17 6 0 0.554175 8.056449 2.295735 18 6 0 0.536880 9.448133 2.272018 19 6 0 1.343624 10.154694 3.147388 20 6 0 2.096020 9.442712 4.037445 21 6 0 2.588012 7.820701 6.500131 22 6 0 2.231461 7.104672 7.621013 23 6 0 1.795000 5.502427 9.373725 24 6 0 1.660177 6.847712 9.749125 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082991 6.438478 12.146851 27 6 0 0.720132 6.909330 13.394851 28 6 0 0.548844 8.281882 13.593256 29 6 0 0.744141 9.176233 12.536389 30 6 0 1.106424 8.695366 11.293289 31 6 0 0.173242 8.772199 14.880784 32 1 0 5.050976 8.091606 0.488504 33 1 0 4.635333 5.108558 3.350081 34 1 0 1.258695 6.267363 3.204479 35 1 0 -0.149993 9.934369 1.585574 36 1 0 2.596337 8.894744 6.619556 37 1 0 1.645795 4.628378 9.985825 38 1 0 1.215871 5.375045 12.012120 39 1 0 0.570339 6.222239 14.214278 40 1 0 0.610884 10.236198 12.694811 41 1 0 1.259042 9.376208 10.469374 42 1 0 4.716404 8.544578 5.032604 43 1 0 5.024226 6.850025 5.481010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091345 0.000000 3 F 5.629796 5.427095 0.000000 4 O 2.779271 4.936554 4.215426 0.000000 5 H 2.799460 4.446521 4.551717 0.965013 0.000000 6 N 6.824447 5.200141 5.438451 4.154227 4.670142 7 N 6.485613 5.219863 3.472505 4.011168 4.631501 8 N 5.304806 5.311889 3.617602 2.865317 3.618439 9 N 2.598171 7.654285 4.714377 4.189999 4.253266 10 N 9.320968 14.624234 11.546211 11.681624 11.607388 11 C 7.237415 5.126531 4.671792 4.576535 5.108100 12 C 5.571510 5.288664 4.851067 3.002350 3.660432 13 C 4.249269 5.769876 2.963575 2.344075 3.190899 14 C 3.317338 4.897108 2.827891 1.407932 1.951753 15 C 4.523963 3.609102 2.354701 2.456318 2.517595 16 C 5.040449 2.343163 3.623945 2.777721 2.479132 17 C 6.329486 1.348746 4.079733 4.160382 3.809704 18 C 7.061754 2.369854 3.618942 5.045794 4.812575 19 C 6.725729 3.627895 2.370009 4.886524 4.847174 20 C 5.540365 4.056475 1.376746 3.755066 3.871845 21 C 2.802601 5.816192 2.844119 2.389712 2.694311 22 C 1.766751 6.670004 4.152143 2.852532 2.983019 23 C 1.677686 8.413792 6.561444 4.408493 4.359983 24 C 2.557174 8.555231 6.030654 4.879788 4.868260 25 C 3.983347 9.782183 7.037228 6.335989 6.299520 26 C 4.663467 10.848786 8.385522 7.272912 7.202637 27 C 6.038957 12.024915 9.401055 8.610649 8.532205 28 C 6.743392 12.236984 9.259620 9.102876 9.041410 29 C 6.300850 11.308675 8.062536 8.381107 8.347924 30 C 4.997366 10.053737 6.860057 7.001920 6.985343 31 C 8.165467 13.545775 10.504680 10.525864 10.456581 32 H 8.270179 5.376331 5.223970 5.589615 6.057141 33 H 5.028945 5.671842 5.465367 2.679952 3.333098 34 H 4.751488 2.554162 4.517368 2.435501 1.977670 35 H 8.056527 2.576473 4.533490 6.083401 5.788021 36 H 3.748068 6.102312 2.178619 3.367590 3.651342 37 H 2.408640 9.184675 7.625515 5.178844 5.085912 38 H 4.370197 10.875606 8.763524 7.111138 7.026822 39 H 6.720704 12.874435 10.421981 9.388395 9.293461 40 H 7.134542 11.669111 8.200329 9.014015 8.992968 41 H 4.953860 9.390051 5.926000 6.578306 6.593434 42 H 4.884813 6.213999 2.329868 3.293158 4.059182 43 H 3.906503 6.636983 3.885396 2.490354 3.439591 6 7 8 9 10 6 N 0.000000 7 N 2.257952 0.000000 8 N 2.183987 1.351395 0.000000 9 N 7.963475 6.875251 6.018008 0.000000 10 N 15.521741 14.280837 13.507349 7.582495 0.000000 11 C 1.357260 1.317064 2.077933 7.940561 15.438454 12 C 1.317739 2.204867 1.344033 6.784526 14.313604 13 C 3.585188 2.425699 1.439025 4.671892 12.096124 14 C 4.258241 3.349613 2.454892 3.765955 11.340361 15 C 4.258960 3.189591 2.854627 4.635402 12.032452 16 C 4.138242 3.715531 3.436217 5.577565 12.896585 17 C 4.756868 4.279709 4.388967 6.618401 13.692450 18 C 5.456838 4.463619 4.868082 6.858622 13.672712 19 C 5.526250 4.016553 4.465357 6.150831 12.900663 20 C 4.936122 3.326385 3.467307 5.038289 12.098119 21 C 5.697719 4.544278 3.747707 2.370785 9.902419 22 C 6.696502 5.792459 4.838660 1.340267 8.877943 23 C 8.456064 7.936220 6.810132 2.298174 7.751988 24 C 8.845828 7.970931 6.994193 1.333313 6.837729 25 C 10.265726 9.271683 8.355267 2.431162 5.370376 26 C 11.274039 10.441416 9.441279 3.705028 4.818496 27 C 12.588200 11.656589 10.705326 4.844056 3.498976 28 C 12.977897 11.827900 10.999098 5.044081 2.586974 29 C 12.119276 10.814861 10.088657 4.204647 3.500542 30 C 10.751457 9.498112 8.740227 2.823605 4.818384 31 C 14.380217 13.175621 12.379668 6.440543 1.158963 32 H 2.146062 2.093127 3.116446 8.865291 16.319557 33 H 2.146493 3.226654 2.126171 6.604460 14.048744 34 H 3.986461 4.119162 3.586373 5.783700 13.121998 35 H 6.248113 5.345384 5.864621 7.790662 14.360313 36 H 6.181302 4.672971 4.143775 2.546071 9.701573 37 H 9.189528 8.840604 7.659187 3.329790 7.685732 38 H 11.133174 10.508556 9.417385 4.060035 5.615706 39 H 13.393052 12.563394 11.562050 5.803321 3.480415 40 H 12.605086 11.152336 10.535745 4.841766 3.482126 41 H 10.143413 8.745975 8.096390 2.462840 5.634427 42 H 4.202023 2.490213 2.046696 4.749414 11.939582 43 H 4.000228 3.234125 2.078043 4.615437 11.876779 11 12 13 14 15 11 C 0.000000 12 C 2.086233 0.000000 13 C 3.457627 2.513544 0.000000 14 C 4.248688 3.198197 1.546111 0.000000 15 C 3.982405 3.592218 2.540386 1.555849 0.000000 16 C 4.080875 3.709573 3.552750 2.554654 1.394138 17 C 4.484137 4.662737 4.679601 3.816510 2.384694 18 C 4.846625 5.426333 5.059825 4.341660 2.786185 19 C 4.737771 5.332225 4.409662 3.853984 2.430859 20 C 4.279198 4.463323 3.140738 2.575021 1.390572 21 C 5.591908 4.604309 2.498557 1.472142 2.424084 22 C 6.771838 5.505269 3.566537 2.556361 3.606785 23 C 8.790184 7.191586 5.612866 4.708320 5.823930 24 C 8.970266 7.611184 5.671939 4.773423 5.745381 25 C 10.326429 9.036612 6.992224 6.141005 7.019388 26 C 11.445208 10.012313 8.103732 7.268102 8.220396 27 C 12.703486 11.332600 9.339093 8.525804 9.414773 28 C 12.949466 11.760794 9.600849 8.809950 9.569134 29 C 11.978221 10.949313 8.689245 7.912453 8.565534 30 C 10.639361 9.579424 7.350061 6.542335 7.238020 31 C 14.319128 13.168308 10.973009 10.203266 10.921885 32 H 1.077316 3.125855 4.441181 5.198692 4.726603 33 H 3.142791 1.075936 2.841077 3.309856 3.996294 34 H 4.281637 3.495623 3.790400 2.785578 2.174598 35 H 5.599957 6.360418 6.128580 5.423401 3.867580 36 H 5.842407 5.198223 2.904000 2.186729 2.666004 37 H 9.629018 7.919336 6.519910 5.651812 6.783965 38 H 11.431126 9.853862 8.140416 7.309858 8.352784 39 H 13.577047 12.121159 10.214429 9.408611 10.341102 40 H 12.355943 11.481612 9.144042 8.407533 8.939573 41 H 9.922706 9.027017 6.720264 5.935700 6.508216 42 H 3.739315 3.331385 1.083233 2.175970 2.844359 43 H 4.120007 2.786697 1.087957 2.150280 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428356 1.391994 0.000000 19 C 2.810916 2.398161 1.384318 0.000000 20 C 2.389293 2.707871 2.355352 1.365731 0.000000 21 C 3.548976 4.676432 4.973191 4.270470 2.989615 22 C 4.493622 5.663722 6.080721 5.486731 4.280973 23 C 6.428955 7.626310 8.221053 7.785538 6.640206 24 C 6.542794 7.631338 7.995695 7.390486 6.288662 25 C 7.847327 8.848361 9.094629 8.426532 7.403410 26 C 8.958436 9.997098 10.337727 9.740048 8.707130 27 C 10.182851 11.159471 11.410370 10.767156 9.791432 28 C 10.424296 11.299771 11.381156 10.642146 9.749605 29 C 9.493126 10.303446 10.270064 9.458865 8.609915 30 C 8.170676 9.037100 9.070523 8.278986 7.361053 31 C 11.782985 12.611140 12.632106 11.872391 11.032890 32 H 4.727842 4.846498 5.039658 5.007041 4.811677 33 H 4.037174 5.143691 6.065596 6.028260 5.070056 34 H 1.079256 2.126733 3.392315 3.888678 3.387888 35 H 3.385459 2.127619 1.086012 2.172256 3.361245 36 H 3.947679 4.854749 4.842385 3.900348 2.686611 37 H 7.285156 8.490040 9.163109 8.797483 7.665751 38 H 8.994329 10.101282 10.579257 10.071984 8.995333 39 H 11.057627 12.058866 12.370331 11.770227 10.782721 40 H 9.912333 10.625220 10.452806 9.575847 8.819593 41 H 7.512324 8.309451 8.229420 7.363741 6.486499 42 H 4.061176 5.005285 5.089762 4.185948 2.943366 43 H 4.396201 5.619857 6.097875 5.469320 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776347 2.414474 0.000000 24 C 3.516184 2.218390 1.403173 0.000000 25 C 4.792951 3.598268 2.551230 1.467611 0.000000 26 C 6.005087 4.716568 3.012205 2.499941 1.397116 27 C 7.201162 5.971556 4.393652 3.765475 2.413333 28 C 7.394816 6.315434 5.204106 4.250793 2.783403 29 C 6.455520 5.537546 4.960202 3.745661 2.413892 30 C 5.092593 4.157118 3.788631 2.470812 1.398097 31 C 8.773358 7.727948 6.606755 5.678780 4.211414 32 H 6.502249 7.732812 9.810829 9.940015 11.273095 33 H 4.633579 5.291874 6.671349 7.268010 8.717043 34 H 3.878307 4.599253 6.239579 6.582582 7.949955 35 H 6.009753 7.078490 9.169536 8.913346 9.953604 36 H 1.080694 2.083364 4.442454 3.854989 4.912701 37 H 4.819622 3.473812 1.077446 2.231966 2.933584 38 H 6.184337 4.827510 2.704209 2.736293 2.159442 39 H 8.132290 6.856322 5.044688 4.638594 3.393281 40 H 6.936694 6.178685 5.902570 4.610848 3.394544 41 H 4.465496 3.770761 4.061266 2.659504 2.142520 42 H 2.684714 3.866282 6.052654 5.870729 7.065896 43 H 2.813531 3.527604 5.234228 5.434486 6.756216 26 27 28 29 30 26 C 0.000000 27 C 1.382344 0.000000 28 C 2.403235 1.397355 0.000000 29 C 2.786013 2.424125 1.398203 0.000000 30 C 2.413020 2.784908 2.402439 1.381224 0.000000 31 C 3.707868 2.444865 1.428011 2.446498 3.707675 32 H 12.425570 13.664838 13.857847 12.840436 11.518133 33 H 9.579717 10.930187 11.475713 10.773839 9.402815 34 H 8.945735 10.224767 10.606076 9.788301 8.446729 35 H 11.192948 12.221579 12.140984 11.013383 9.866785 36 H 6.234938 7.305248 7.293855 6.206351 4.909519 37 H 2.874585 4.204885 5.250233 5.291630 4.305900 38 H 1.080138 2.124084 3.375591 3.866060 3.399004 39 H 2.140987 1.079811 2.151339 3.401705 3.864702 40 H 3.865983 3.401476 2.151837 1.079990 2.141024 41 H 3.387504 3.864496 3.385346 2.139548 1.079664 42 H 8.261348 9.411239 9.524827 8.513793 7.228477 43 H 7.754750 9.008753 9.374849 8.573725 7.248244 31 32 33 34 35 31 C 0.000000 32 H 15.211614 0.000000 33 H 12.895333 4.154510 0.000000 34 H 11.991185 5.008570 3.572913 0.000000 35 H 13.349821 5.625781 7.021486 4.248786 0.000000 36 H 8.610128 6.652825 5.402052 4.511669 5.827874 37 H 6.580295 10.667160 7.293902 6.987329 10.096663 38 H 4.566942 12.445138 9.316365 8.852831 11.461495 39 H 2.665373 14.559104 11.653121 11.031389 13.182676 40 H 2.667077 13.164635 11.393544 10.307168 11.139352 41 H 4.583047 10.753917 8.960832 7.902128 9.012149 42 H 10.847985 4.578860 3.826707 4.525870 6.123345 43 H 10.750933 5.144643 2.779352 4.438615 7.173572 36 37 38 39 40 36 H 0.000000 37 H 5.516989 0.000000 38 H 6.585872 2.201867 0.000000 39 H 8.302214 4.645085 2.446211 0.000000 40 H 6.530716 6.313263 4.945997 4.292119 0.000000 41 H 4.103812 4.788036 4.288501 4.944303 2.472298 42 H 2.671277 7.021372 8.426940 10.338581 8.855862 43 H 3.372211 6.053335 7.702891 9.823502 9.109483 41 42 43 41 H 0.000000 42 H 6.496417 0.000000 43 H 6.741068 1.779700 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355648 0.0584276 0.0556296 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0953506856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0601587139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000145 -0.000088 0.000058 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2007 1852. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000001052 -0.000001398 2 9 -0.000002032 0.000003072 0.000001439 3 9 0.000001377 0.000000951 0.000000607 4 8 -0.000002160 0.000001327 -0.000000119 5 1 -0.000001585 0.000000430 -0.000000905 6 7 -0.000001193 -0.000001289 0.000001037 7 7 -0.000003205 0.000000289 -0.000000706 8 7 0.000001719 0.000001287 0.000001767 9 7 0.000000042 -0.000000549 0.000002077 10 7 0.000003233 -0.000000838 0.000001266 11 6 -0.000001539 -0.000001698 0.000000221 12 6 -0.000005272 -0.000001401 -0.000005457 13 6 0.000001436 -0.000000281 -0.000002883 14 6 0.000000514 -0.000002118 -0.000001881 15 6 -0.000002437 0.000002898 -0.000001280 16 6 -0.000001314 0.000000338 0.000001461 17 6 -0.000000587 0.000000424 0.000000556 18 6 -0.000000282 0.000003775 0.000000464 19 6 0.000000505 0.000001006 0.000000679 20 6 -0.000000782 -0.000000779 0.000000532 21 6 -0.000000545 0.000000885 0.000003156 22 6 -0.000000759 0.000000076 -0.000002106 23 6 -0.000002215 -0.000000224 0.000001753 24 6 0.000001981 0.000000158 -0.000003035 25 6 0.000001090 -0.000001633 0.000000859 26 6 0.000000702 -0.000000259 0.000000760 27 6 0.000001899 -0.000002033 -0.000000532 28 6 0.000001707 0.000000391 0.000001826 29 6 0.000002873 -0.000000802 -0.000000169 30 6 0.000001765 0.000000871 0.000001377 31 6 0.000004174 -0.000000737 0.000000100 32 1 -0.000001681 -0.000000089 -0.000000309 33 1 -0.000002088 -0.000000503 -0.000001663 34 1 -0.000001462 0.000001508 -0.000000471 35 1 0.000000255 0.000002520 0.000001400 36 1 0.000001048 -0.000000782 -0.000000175 37 1 -0.000000684 -0.000000061 -0.000000668 38 1 0.000000230 -0.000000444 -0.000000139 39 1 0.000001424 -0.000000656 0.000000140 40 1 0.000003309 -0.000000415 0.000001122 41 1 0.000002170 -0.000000561 0.000000702 42 1 -0.000000501 -0.000001481 -0.000000400 43 1 -0.000001578 -0.000001522 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002971 RMS 0.000000546 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.16D-09 DEPred=-1.04D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.60D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00095 0.00334 0.00526 0.00622 0.01109 Eigenvalues --- 0.01170 0.01395 0.01552 0.01613 0.01839 Eigenvalues --- 0.01860 0.01913 0.01949 0.02072 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02199 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02257 0.02266 Eigenvalues --- 0.02280 0.02349 0.02472 0.02483 0.02515 Eigenvalues --- 0.02604 0.02953 0.03600 0.04591 0.05390 Eigenvalues --- 0.05532 0.06112 0.06431 0.06914 0.07607 Eigenvalues --- 0.07921 0.08351 0.09183 0.12082 0.12766 Eigenvalues --- 0.15611 0.15862 0.15959 0.15972 0.15997 Eigenvalues --- 0.16002 0.16007 0.16030 0.16060 0.16092 Eigenvalues --- 0.16230 0.16599 0.19859 0.21987 0.22086 Eigenvalues --- 0.22518 0.23002 0.23278 0.23632 0.23802 Eigenvalues --- 0.24034 0.24109 0.24607 0.24928 0.24999 Eigenvalues --- 0.25093 0.25340 0.25777 0.25882 0.26714 Eigenvalues --- 0.28257 0.28406 0.32832 0.34114 0.34803 Eigenvalues --- 0.34920 0.35485 0.35515 0.35780 0.35817 Eigenvalues --- 0.35875 0.35914 0.35950 0.36093 0.36224 Eigenvalues --- 0.36328 0.36507 0.36815 0.39095 0.40243 Eigenvalues --- 0.41291 0.41500 0.42283 0.42729 0.42962 Eigenvalues --- 0.43974 0.45319 0.46096 0.46321 0.46964 Eigenvalues --- 0.47008 0.47253 0.47418 0.48575 0.49710 Eigenvalues --- 0.50292 0.52185 0.52515 0.52541 0.54117 Eigenvalues --- 0.54444 0.54837 0.56158 0.56648 0.57603 Eigenvalues --- 0.60701 0.68332 1.29032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.43969250D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.53238340D-04 Quartic linear search produced a step of 0.12099. Iteration 1 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33867 0.00000 -0.00000 -0.00000 -0.00000 3.33867 R2 3.17037 0.00000 0.00000 0.00000 0.00001 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 -0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66061 -0.00000 -0.00000 -0.00000 -0.00001 2.66060 R7 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R8 2.49017 -0.00000 -0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53985 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 -0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51960 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00001 2.94013 R22 2.78194 0.00000 -0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R28 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R29 2.05227 -0.00000 -0.00000 -0.00000 -0.00000 2.05227 R30 2.58086 -0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 -0.00000 -0.00000 -0.00000 -0.00000 2.03608 R35 2.77338 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 -0.00000 -0.00000 -0.00000 2.61225 R39 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 -0.00000 0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61014 -0.00000 -0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 -0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 -0.00000 -0.00000 -0.00000 2.25358 A8 1.95730 -0.00000 -0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 -0.00000 0.00000 0.00000 2.15087 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 -0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87868 0.00000 0.00000 0.00001 0.00001 1.87869 A17 1.91745 0.00000 -0.00000 0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A19 1.88808 -0.00000 -0.00000 -0.00001 -0.00001 1.88808 A20 1.92173 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83144 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09470 -0.00000 -0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 -0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09154 A66 2.09281 0.00000 -0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 0.00000 -0.00000 0.00000 -0.00000 2.10439 A71 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14187 A74 3.14127 -0.00000 -0.00000 -0.00001 -0.00001 3.14126 D1 -0.00575 0.00000 0.00000 0.00001 0.00001 -0.00574 D2 3.08084 0.00000 0.00000 0.00001 0.00001 3.08085 D3 0.00204 -0.00000 -0.00000 -0.00001 -0.00001 0.00202 D4 3.13747 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84924 0.00000 0.00001 0.00003 0.00004 -2.84920 D6 -0.76908 0.00000 0.00001 0.00003 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D25 0.83855 -0.00000 -0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 -0.00000 -0.00001 -0.00001 0.00798 D27 -3.08120 0.00000 -0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21170 -0.00000 0.00000 -0.00000 -0.00000 1.21170 D31 -0.89044 0.00000 0.00000 -0.00001 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00001 -0.00000 0.00000 -2.94694 D33 -2.99347 -0.00000 0.00001 -0.00000 0.00001 -2.99346 D34 1.18758 0.00000 0.00000 -0.00000 0.00000 1.18758 D35 -0.86892 -0.00000 0.00001 0.00000 0.00001 -0.86891 D36 -0.88895 -0.00000 0.00001 -0.00000 0.00001 -0.88895 D37 -2.99109 0.00000 0.00000 -0.00000 0.00000 -2.99109 D38 1.23559 -0.00000 0.00001 0.00000 0.00001 1.23560 D39 -0.06865 -0.00000 0.00000 -0.00000 -0.00000 -0.06865 D40 -3.12344 0.00000 -0.00000 0.00001 0.00001 -3.12344 D41 1.95890 -0.00000 0.00000 0.00000 0.00001 1.95891 D42 -1.09589 0.00000 0.00000 0.00001 0.00001 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01808 0.00000 -0.00000 0.00001 0.00001 1.01809 D45 0.10457 0.00000 -0.00001 -0.00002 -0.00004 0.10454 D46 -3.02680 0.00000 -0.00001 -0.00001 -0.00002 -3.02682 D47 -1.94588 -0.00000 -0.00001 -0.00003 -0.00004 -1.94592 D48 1.20593 0.00000 -0.00001 -0.00002 -0.00003 1.20590 D49 2.24322 -0.00000 -0.00001 -0.00003 -0.00004 2.24317 D50 -0.88816 -0.00000 -0.00001 -0.00002 -0.00003 -0.88819 D51 -3.08642 0.00000 -0.00000 0.00001 0.00001 -3.08641 D52 -0.00582 -0.00000 -0.00000 -0.00000 -0.00001 -0.00583 D53 -0.02858 0.00000 -0.00000 0.00000 0.00000 -0.02857 D54 3.05203 -0.00000 -0.00000 -0.00001 -0.00002 3.05201 D55 0.04061 -0.00000 0.00000 -0.00001 -0.00000 0.04061 D56 3.13519 -0.00000 0.00000 -0.00002 -0.00001 3.13518 D57 -3.01560 0.00000 0.00000 0.00000 0.00000 -3.01560 D58 0.07898 -0.00000 0.00000 -0.00001 -0.00001 0.07897 D59 3.13609 0.00000 -0.00000 0.00001 0.00001 3.13610 D60 -0.05259 0.00000 -0.00000 0.00001 0.00000 -0.05259 D61 0.05324 0.00000 0.00000 0.00002 0.00002 0.05326 D62 -3.13545 0.00000 0.00000 0.00002 0.00002 -3.13542 D63 -3.10142 -0.00000 0.00000 -0.00001 -0.00001 -3.10143 D64 0.08433 -0.00000 0.00000 -0.00001 -0.00001 0.08433 D65 0.08797 -0.00000 0.00000 -0.00001 -0.00001 0.08796 D66 -3.00946 -0.00000 0.00000 -0.00001 -0.00000 -3.00946 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 -0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 -0.00000 -0.00001 -0.00001 3.04874 D70 -0.04451 0.00000 -0.00000 0.00001 0.00000 -0.04451 D71 0.08654 0.00000 0.00001 0.00002 0.00003 0.08657 D72 -3.11453 0.00000 0.00001 0.00002 0.00002 -3.11451 D73 -3.06512 0.00000 0.00000 0.00001 0.00002 -3.06511 D74 0.01699 0.00000 0.00000 0.00001 0.00001 0.01700 D75 0.00206 0.00000 -0.00000 0.00001 0.00001 0.00207 D76 3.13379 0.00000 -0.00000 0.00001 0.00001 3.13379 D77 -3.13282 -0.00000 -0.00000 -0.00000 -0.00001 -3.13282 D78 -0.00109 -0.00000 -0.00000 -0.00001 -0.00001 -0.00110 D79 -3.08767 -0.00000 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0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.881745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233643 5.343577 7.762199 2 9 0 -0.195026 7.364024 1.413514 3 9 0 2.992392 10.100943 4.849062 4 8 0 2.756183 5.899023 5.089612 5 1 0 1.812939 5.707966 5.018627 6 7 0 4.877395 6.224749 1.532659 7 7 0 4.821746 8.232512 2.564234 8 7 0 4.703584 7.230622 3.463413 9 7 0 1.900900 7.716475 8.766758 10 7 0 -0.131953 9.170415 15.925515 11 6 0 4.927026 7.576961 1.426769 12 6 0 4.727076 6.045707 2.829493 13 6 0 4.438117 7.513936 4.849071 14 6 0 2.942626 7.292075 5.172721 15 6 0 2.057945 8.056946 4.146568 16 6 0 1.276790 7.345976 3.236655 17 6 0 0.554156 8.056431 2.295792 18 6 0 0.536865 9.448116 2.272060 19 6 0 1.343623 10.154681 3.147412 20 6 0 2.096033 9.442706 4.037465 21 6 0 2.588076 7.820704 6.500143 22 6 0 2.231507 7.104675 7.621018 23 6 0 1.795001 5.502430 9.373720 24 6 0 1.660194 6.847716 9.749121 25 6 0 1.278621 7.323808 11.083897 26 6 0 1.082931 6.438477 12.146830 27 6 0 0.720055 6.909328 13.394825 28 6 0 0.548812 8.281884 13.593241 29 6 0 0.744171 9.176240 12.536389 30 6 0 1.106471 8.695374 11.293294 31 6 0 0.173192 8.772200 14.880763 32 1 0 5.050850 8.091605 0.488463 33 1 0 4.635390 5.108567 3.350070 34 1 0 1.258701 6.267350 3.204518 35 1 0 -0.150017 9.934349 1.585625 36 1 0 2.596420 8.894746 6.619571 37 1 0 1.645781 4.628382 9.985816 38 1 0 1.215773 5.375040 12.012090 39 1 0 0.570215 6.222233 14.214240 40 1 0 0.610948 10.236207 12.694819 41 1 0 1.259136 9.376219 10.469390 42 1 0 4.716437 8.544593 5.032582 43 1 0 5.024277 6.850038 5.480977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091292 0.000000 3 F 5.629795 5.427094 0.000000 4 O 2.779261 4.936553 4.215423 0.000000 5 H 2.799456 4.446492 4.551714 0.965013 0.000000 6 N 6.824446 5.200154 5.438441 4.154221 4.670111 7 N 6.485604 5.219811 3.472464 4.011141 4.631446 8 N 5.304819 5.311898 3.617588 2.865318 3.618425 9 N 2.598173 7.654236 4.714380 4.189994 4.253273 10 N 9.320969 14.624131 11.546221 11.681616 11.607384 11 C 7.237402 5.126493 4.671765 4.576511 5.108045 12 C 5.571515 5.288671 4.851054 3.002344 3.660406 13 C 4.249291 5.769881 2.963566 2.344079 3.190899 14 C 3.317333 4.897108 2.827891 1.407929 1.951753 15 C 4.523939 3.609100 2.354700 2.456318 2.517582 16 C 5.040408 2.343163 3.623946 2.777719 2.479104 17 C 6.329443 1.348746 4.079731 4.160379 3.809678 18 C 7.061722 2.369853 3.618941 5.045793 4.812558 19 C 6.725705 3.627894 2.370008 4.886522 4.847162 20 C 5.540346 4.056475 1.376744 3.755064 3.871835 21 C 2.802600 5.816185 2.844121 2.389711 2.694326 22 C 1.766749 6.669965 4.152145 2.852526 2.983024 23 C 1.677689 8.413716 6.561447 4.408485 4.359977 24 C 2.557174 8.555160 6.030656 4.879779 4.868258 25 C 3.983347 9.782103 7.037233 6.335981 6.299518 26 C 4.663468 10.848680 8.385530 7.272903 7.202627 27 C 6.038957 12.024804 9.401063 8.610639 8.532195 28 C 6.743393 12.236891 9.259628 9.102869 9.041408 29 C 6.300851 11.308606 8.062541 8.381100 8.347930 30 C 4.997368 10.053677 6.860062 7.001914 6.985352 31 C 8.165469 13.545676 10.504688 10.525856 10.456578 32 H 8.270160 5.376273 5.223937 5.589587 6.057078 33 H 5.028966 5.671883 5.465367 2.679971 3.333106 34 H 4.751454 2.554156 4.517371 2.435507 1.977645 35 H 8.056493 2.576474 4.533487 6.083402 5.788005 36 H 3.748067 6.102319 2.178624 3.367590 3.651360 37 H 2.408643 9.184589 7.625518 5.178836 5.085903 38 H 4.370197 10.875487 8.763532 7.111127 7.026803 39 H 6.720704 12.874309 10.421990 9.388384 9.293445 40 H 7.134544 11.669056 8.200334 9.014011 8.992979 41 H 4.953862 9.390016 5.926001 6.578303 6.593451 42 H 4.884831 6.214005 2.329857 3.293158 4.059180 43 H 3.906537 6.636984 3.885390 2.490351 3.439591 6 7 8 9 10 6 N 0.000000 7 N 2.257954 0.000000 8 N 2.183988 1.351395 0.000000 9 N 7.963477 6.875241 6.018019 0.000000 10 N 15.521754 14.280848 13.507376 7.582495 0.000000 11 C 1.357259 1.317064 2.077931 7.940551 15.438459 12 C 1.317737 2.204868 1.344035 6.784531 14.313622 13 C 3.585185 2.425696 1.439023 4.671912 12.096160 14 C 4.258235 3.349584 2.454889 3.765955 11.340361 15 C 4.258962 3.189545 2.854630 4.635380 12.032418 16 C 4.138250 3.715482 3.436225 5.577528 12.896523 17 C 4.756872 4.279648 4.388969 6.618360 13.692372 18 C 5.456832 4.463548 4.868075 6.858591 13.672647 19 C 5.526241 4.016487 4.465346 6.150810 12.900621 20 C 4.936120 3.326332 3.467301 5.038270 12.098091 21 C 5.697715 4.544254 3.747706 2.370785 9.902420 22 C 6.696500 5.792445 4.838668 1.340269 8.877944 23 C 8.456071 7.936222 6.810156 2.298175 7.751986 24 C 8.845831 7.970927 6.994209 1.333311 6.837731 25 C 10.265732 9.271684 8.355287 2.431162 5.370377 26 C 11.274053 10.441429 9.441311 3.705029 4.818495 27 C 12.588213 11.656602 10.705357 4.844056 3.498975 28 C 12.977907 11.827907 10.999122 5.044082 2.586974 29 C 12.119279 10.814856 10.088671 4.204647 3.500543 30 C 10.751458 9.498105 8.740238 2.823605 4.818385 31 C 14.380227 13.175629 12.379693 6.440543 1.158963 32 H 2.146062 2.093125 3.116443 8.865274 16.319555 33 H 2.146489 3.226655 2.126174 6.604478 14.048772 34 H 3.986462 4.119115 3.586382 5.783675 13.121946 35 H 6.248104 5.345311 5.864611 7.790629 14.360236 36 H 6.181295 4.672942 4.143764 2.546072 9.701578 37 H 9.189537 8.840610 7.659214 3.329791 7.685729 38 H 11.133192 10.508575 9.417424 4.060036 5.615704 39 H 13.393069 12.563414 11.562087 5.803321 3.480414 40 H 12.605086 11.152326 10.535752 4.841765 3.482128 41 H 10.143409 8.745956 8.096390 2.462837 5.634428 42 H 4.202028 2.490226 2.046698 4.749432 11.939621 43 H 4.000222 3.234137 2.078040 4.615469 11.876836 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457623 2.513541 0.000000 14 C 4.248665 3.198189 1.546113 0.000000 15 C 3.982375 3.592217 2.540391 1.555852 0.000000 16 C 4.080841 3.709576 3.552756 2.554655 1.394138 17 C 4.484092 4.662736 4.679602 3.816509 2.384691 18 C 4.846571 5.426324 5.059822 4.341662 2.786184 19 C 4.737724 5.332213 4.409657 3.853984 2.430857 20 C 4.279166 4.463316 3.140735 2.575022 1.390571 21 C 5.591889 4.604303 2.498559 1.472143 2.424080 22 C 6.771824 5.505270 3.566555 2.556359 3.606764 23 C 8.790181 7.191601 5.612902 4.708319 5.823900 24 C 8.970259 7.611192 5.671966 4.773419 5.745350 25 C 10.326425 9.036623 6.992254 6.141003 7.019357 26 C 11.445214 10.012334 8.103775 7.268101 8.220358 27 C 12.703492 11.332621 9.339135 8.525803 9.414735 28 C 12.949467 11.760810 9.600882 8.809950 9.569102 29 C 11.978215 10.949320 8.689267 7.912452 8.565508 30 C 10.639352 9.579428 7.350080 6.542334 7.237996 31 C 14.319131 13.168324 10.973043 10.203266 10.921852 32 H 1.077316 3.125852 4.441176 5.198666 4.726564 33 H 3.142787 1.075936 2.841077 3.309867 3.996319 34 H 4.281598 3.495625 3.790411 2.785585 2.174604 35 H 5.599900 6.360407 6.128576 5.423403 3.867579 36 H 5.842386 5.198213 2.903990 2.186730 2.666010 37 H 9.629018 7.919353 6.519947 5.651810 6.783934 38 H 11.431136 9.853889 8.140468 7.309857 8.352743 39 H 13.577058 12.121184 10.214478 9.408611 10.341061 40 H 12.355933 11.481615 9.144056 8.407533 8.939552 41 H 9.922689 9.027013 6.720269 5.935697 6.508200 42 H 3.739324 3.331388 1.083233 2.175970 2.844362 43 H 4.120010 2.786691 1.087957 2.150277 3.469351 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391995 0.000000 19 C 2.810917 2.398160 1.384317 0.000000 20 C 2.389296 2.707871 2.355353 1.365732 0.000000 21 C 3.548970 4.676426 4.973190 4.270470 2.989612 22 C 4.493590 5.663689 6.080697 5.486714 4.280957 23 C 6.428901 7.626249 8.221004 7.785505 6.640182 24 C 6.542742 7.631279 7.995648 7.390453 6.288637 25 C 7.847273 8.848297 9.094578 8.426497 7.403384 26 C 8.958368 9.997015 10.337659 9.740003 8.707099 27 C 10.182781 11.159386 11.410298 10.767108 9.791399 28 C 10.424238 11.299699 11.381097 10.642106 9.749577 29 C 9.493082 10.303393 10.270022 9.458836 8.609893 30 C 8.170637 9.037053 9.070487 8.278962 7.361032 31 C 11.782924 12.611065 12.632043 11.872350 11.032861 32 H 4.727795 4.846435 5.039584 5.006978 4.811635 33 H 4.037209 5.143722 6.065617 6.028273 5.070070 34 H 1.079256 2.126729 3.392315 3.888678 3.387892 35 H 3.385462 2.127622 1.086012 2.172253 3.361246 36 H 3.947686 4.854758 4.842399 3.900362 2.686618 37 H 7.285098 8.489973 9.163054 8.797446 7.665724 38 H 8.994252 10.101189 10.579179 10.071932 8.995299 39 H 11.057550 12.058770 12.370250 11.770173 10.782686 40 H 9.912298 10.625178 10.452774 9.575826 8.819575 41 H 7.512300 8.309425 8.229403 7.363729 6.486485 42 H 4.061182 5.005287 5.089760 4.185943 2.943362 43 H 4.396202 5.619854 6.097870 5.469315 4.168965 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776348 2.414475 0.000000 24 C 3.516182 2.218389 1.403172 0.000000 25 C 4.792951 3.598269 2.551229 1.467613 0.000000 26 C 6.005089 4.716568 3.012203 2.499943 1.397116 27 C 7.201163 5.971557 4.393649 3.765476 2.413333 28 C 7.394817 6.315435 5.204104 4.250795 2.783404 29 C 6.455519 5.537546 4.960201 3.745662 2.413892 30 C 5.092592 4.157119 3.788631 2.470814 1.398098 31 C 8.773358 7.727949 6.606753 5.678782 4.211414 32 H 6.502226 7.732792 9.810819 9.940000 11.273085 33 H 4.633589 5.291890 6.671379 7.268032 8.717067 34 H 3.878310 4.599232 6.239533 6.582541 7.949912 35 H 6.009753 7.078466 9.169483 8.913296 9.953547 36 H 1.080694 2.083366 4.442456 3.854989 4.912703 37 H 4.819623 3.473813 1.077446 2.231967 2.933583 38 H 6.184339 4.827511 2.704206 2.736295 2.159441 39 H 8.132291 6.856323 5.044685 4.638595 3.393281 40 H 6.936693 6.178686 5.902570 4.610849 3.394544 41 H 4.465494 3.770761 4.061266 2.659505 2.142519 42 H 2.684710 3.866296 6.052687 5.870755 7.065926 43 H 2.813533 3.527631 5.234283 5.434530 6.756264 26 27 28 29 30 26 C 0.000000 27 C 1.382342 0.000000 28 C 2.403235 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784908 2.402439 1.381224 0.000000 31 C 3.707868 2.444866 1.428011 2.446498 3.707674 32 H 12.425568 13.664836 13.857841 12.840423 11.518118 33 H 9.579750 10.930219 11.475740 10.773858 9.402833 34 H 8.945676 10.224706 10.606029 9.788268 8.446701 35 H 11.192869 12.221496 12.140916 11.013335 9.866745 36 H 6.234942 7.305251 7.293858 6.206352 4.909520 37 H 2.874582 4.204880 5.250231 5.291629 4.305900 38 H 1.080138 2.124083 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864702 40 H 3.865982 3.401476 2.151837 1.079991 2.141024 41 H 3.387504 3.864496 3.385346 2.139548 1.079664 42 H 8.261393 9.411284 9.524862 8.513813 7.228493 43 H 7.754817 9.008819 9.374902 8.573760 7.248276 31 32 33 34 35 31 C 0.000000 32 H 15.211610 0.000000 33 H 12.895360 4.154506 0.000000 34 H 11.991134 5.008518 3.572953 0.000000 35 H 13.349747 5.625699 7.021507 4.248786 0.000000 36 H 8.610131 6.652800 5.402054 4.511683 5.827889 37 H 6.580293 10.667152 7.293933 6.987278 10.096603 38 H 4.566942 12.445140 9.316403 8.852761 11.461407 39 H 2.665373 14.559107 11.653157 11.031320 13.182581 40 H 2.667077 13.164619 11.393558 10.307144 11.139317 41 H 4.583047 10.753895 8.960841 7.902116 9.012131 42 H 10.848021 4.578870 3.826707 4.525880 6.123341 43 H 10.750987 5.144647 2.779338 4.438620 7.173567 36 37 38 39 40 36 H 0.000000 37 H 5.516991 0.000000 38 H 6.585877 2.201861 0.000000 39 H 8.302218 4.645080 2.446210 0.000000 40 H 6.530717 6.313262 4.945996 4.292119 0.000000 41 H 4.103810 4.788037 4.288500 4.944303 2.472299 42 H 2.671257 7.021408 8.426995 10.338634 8.855873 43 H 3.372198 6.053393 7.702970 9.823578 9.109508 41 42 43 41 H 0.000000 42 H 6.496416 0.000000 43 H 6.741079 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355654 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982856739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630936402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000052 -0.000028 0.000019 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2711 1644. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001295 -0.000001270 -0.000000084 2 9 -0.000001720 0.000002891 0.000001119 3 9 0.000001581 0.000001223 0.000001135 4 8 -0.000002385 -0.000000030 -0.000000719 5 1 -0.000001020 0.000000677 -0.000000572 6 7 -0.000005562 -0.000000746 -0.000000130 7 7 0.000001022 -0.000000765 -0.000001131 8 7 -0.000003941 -0.000000175 0.000000226 9 7 0.000000575 -0.000001183 0.000000088 10 7 0.000003432 -0.000000595 0.000001552 11 6 -0.000000978 0.000000422 -0.000000879 12 6 0.000001737 -0.000001637 -0.000002651 13 6 -0.000001049 -0.000001342 -0.000001641 14 6 0.000000341 0.000000753 -0.000000894 15 6 -0.000000956 0.000000795 -0.000000066 16 6 -0.000001381 0.000001598 0.000000414 17 6 -0.000001376 0.000001068 -0.000000095 18 6 -0.000000099 0.000002857 0.000001348 19 6 0.000001087 0.000001358 0.000001397 20 6 -0.000001679 -0.000000142 -0.000001245 21 6 -0.000000738 -0.000000329 0.000001698 22 6 -0.000000073 0.000001494 -0.000000484 23 6 -0.000000364 0.000000198 0.000000090 24 6 0.000000577 -0.000000452 -0.000000754 25 6 0.000000936 -0.000001039 0.000000710 26 6 0.000001088 -0.000000625 -0.000000321 27 6 0.000001533 -0.000001029 0.000000572 28 6 0.000002118 -0.000000190 0.000001349 29 6 0.000002728 -0.000000224 0.000000422 30 6 0.000001950 -0.000000199 0.000000806 31 6 0.000003703 -0.000001105 -0.000000040 32 1 -0.000001847 -0.000000128 -0.000000646 33 1 -0.000002338 -0.000000394 -0.000001268 34 1 -0.000001589 0.000001433 0.000000352 35 1 -0.000000086 0.000002315 0.000001242 36 1 0.000000763 -0.000000520 -0.000000161 37 1 -0.000000760 -0.000000293 -0.000000632 38 1 0.000000234 -0.000000448 -0.000000090 39 1 0.000001446 -0.000000654 0.000000055 40 1 0.000003353 -0.000000567 0.000001072 41 1 0.000002153 -0.000000388 0.000000686 42 1 -0.000000061 -0.000001395 -0.000000621 43 1 -0.000001060 -0.000001218 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005562 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001762 RMS 0.000000409 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.21D-10 DEPred=-2.88D-10 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.99D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00301 0.00533 0.00607 0.01075 Eigenvalues --- 0.01173 0.01389 0.01532 0.01612 0.01839 Eigenvalues --- 0.01858 0.01888 0.01932 0.02062 0.02118 Eigenvalues --- 0.02123 0.02160 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02238 0.02252 0.02254 0.02259 Eigenvalues --- 0.02275 0.02352 0.02479 0.02481 0.02508 Eigenvalues --- 0.02605 0.03578 0.04554 0.05054 0.05385 Eigenvalues --- 0.05585 0.06160 0.06419 0.06983 0.07568 Eigenvalues --- 0.07946 0.08342 0.09161 0.12086 0.12785 Eigenvalues --- 0.15604 0.15877 0.15961 0.15965 0.15998 Eigenvalues --- 0.16002 0.16006 0.16033 0.16086 0.16092 Eigenvalues --- 0.16219 0.16709 0.19916 0.21819 0.22058 Eigenvalues --- 0.22940 0.23004 0.23274 0.23633 0.23806 Eigenvalues --- 0.24013 0.24129 0.24444 0.24903 0.25004 Eigenvalues --- 0.25065 0.25336 0.25791 0.25894 0.26662 Eigenvalues --- 0.28256 0.28379 0.32904 0.34194 0.34824 Eigenvalues --- 0.35006 0.35506 0.35510 0.35771 0.35820 Eigenvalues --- 0.35877 0.35936 0.35951 0.36098 0.36221 Eigenvalues --- 0.36323 0.36539 0.36749 0.38760 0.40475 Eigenvalues --- 0.41327 0.41445 0.42304 0.42524 0.42963 Eigenvalues --- 0.43804 0.45295 0.45933 0.46300 0.46741 Eigenvalues --- 0.46984 0.47271 0.47370 0.48502 0.49597 Eigenvalues --- 0.50275 0.52193 0.52507 0.52754 0.54074 Eigenvalues --- 0.54601 0.55006 0.56131 0.56638 0.57473 Eigenvalues --- 0.60693 0.67379 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.59135059D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12206905D-04 Quartic linear search produced a step of -0.36764. 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 3.33867 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 -0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 -0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 -0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 -0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 -0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 -0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 -0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 0.00000 2.61598 R29 2.05227 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 -0.00000 0.00000 0.00000 2.77339 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 -0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 0.00000 2.61225 R39 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R40 2.64062 0.00000 -0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 -0.00000 0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 -0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 -0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25358 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 -0.00000 0.00000 1.95730 A9 2.01040 -0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15087 0.00000 -0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 0.00000 2.21959 A14 2.13908 -0.00000 -0.00000 0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A20 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 -0.00000 0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 -0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 0.00000 -0.00000 0.00000 -0.00000 1.91919 A25 1.95000 0.00000 -0.00000 0.00000 0.00000 1.95000 A26 1.85587 -0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 -0.00000 0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13147 -0.00000 -0.00000 0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 -0.00000 0.00000 2.08550 A37 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 A38 2.14095 0.00000 0.00000 -0.00000 0.00000 2.14095 A39 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 A40 2.03537 0.00000 -0.00000 0.00000 0.00000 2.03537 A41 2.08705 -0.00000 -0.00000 -0.00000 -0.00000 2.08705 A42 2.15982 0.00000 0.00000 -0.00000 0.00000 2.15982 A43 2.22636 0.00000 0.00000 -0.00000 0.00000 2.22636 A44 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 -0.00000 -0.00000 0.00000 0.00000 2.01399 A46 1.96817 -0.00000 -0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 -0.00000 0.00000 0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A50 2.10029 -0.00000 -0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 -0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 0.00000 -0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 0.00000 -0.00000 0.00000 0.00000 2.12092 A56 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 0.00000 2.08342 A58 2.10341 -0.00000 -0.00000 0.00000 -0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 -0.00000 -0.00000 0.00000 0.00000 2.08856 A62 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09154 A66 2.09281 0.00000 -0.00000 0.00000 0.00000 2.09281 A67 2.08775 -0.00000 -0.00000 0.00000 -0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A72 2.09942 -0.00000 -0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00001 -0.00000 3.14126 D1 -0.00574 -0.00000 -0.00001 0.00000 -0.00000 -0.00574 D2 3.08085 -0.00000 -0.00000 -0.00000 -0.00001 3.08084 D3 0.00202 0.00000 0.00000 -0.00000 0.00000 0.00203 D4 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D5 -2.84920 0.00000 -0.00001 0.00001 -0.00000 -2.84921 D6 -0.76904 0.00000 -0.00001 0.00001 -0.00000 -0.76904 D7 1.31398 -0.00000 -0.00001 0.00001 -0.00000 1.31397 D8 0.00323 -0.00000 -0.00001 -0.00001 -0.00001 0.00322 D9 3.13684 -0.00000 -0.00000 -0.00000 -0.00001 3.13684 D10 -0.01139 0.00000 0.00002 0.00001 0.00003 -0.01136 D11 3.13327 0.00000 -0.00000 0.00000 0.00000 3.13328 D12 -0.01285 0.00000 0.00001 0.00001 0.00002 -0.01283 D13 -3.04066 0.00000 -0.00000 0.00001 0.00001 -3.04065 D14 0.00595 -0.00000 -0.00001 -0.00000 -0.00001 0.00594 D15 -3.12781 -0.00000 -0.00001 -0.00000 -0.00001 -3.12782 D16 0.01605 -0.00000 -0.00002 -0.00001 -0.00003 0.01602 D17 -3.12845 -0.00000 -0.00000 -0.00001 -0.00001 -3.12845 D18 3.03150 -0.00000 -0.00000 -0.00002 -0.00002 3.03148 D19 -0.11299 0.00000 0.00002 -0.00001 0.00000 -0.11299 D20 1.75898 0.00000 0.00002 -0.00001 0.00001 1.75899 D21 -0.34861 0.00000 0.00002 -0.00001 0.00001 -0.34860 D22 -2.44120 0.00000 0.00002 -0.00001 0.00001 -2.44119 D23 -1.24446 -0.00000 -0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 -0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00001 -0.00000 0.83854 D26 0.00798 0.00000 0.00000 -0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00001 0.00001 -3.08120 D28 -0.00652 0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 -0.00000 0.00000 -0.00000 -3.13879 D30 1.21170 -0.00000 0.00000 0.00000 0.00000 1.21170 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 -0.00000 -0.00000 0.00000 -0.00000 -2.94694 D33 -2.99346 -0.00000 -0.00000 0.00000 0.00000 -2.99346 D34 1.18758 0.00000 -0.00000 0.00000 0.00000 1.18759 D35 -0.86891 -0.00000 -0.00000 0.00000 -0.00000 -0.86891 D36 -0.88895 -0.00000 -0.00000 0.00000 -0.00000 -0.88895 D37 -2.99109 0.00000 -0.00000 0.00000 0.00000 -2.99109 D38 1.23560 -0.00000 -0.00000 0.00000 -0.00000 1.23560 D39 -0.06865 0.00000 0.00000 -0.00001 -0.00001 -0.06866 D40 -3.12344 0.00000 -0.00000 0.00000 -0.00000 -3.12344 D41 1.95891 -0.00000 -0.00000 -0.00001 -0.00001 1.95890 D42 -1.09587 -0.00000 -0.00000 0.00000 -0.00000 -1.09588 D43 -2.21032 0.00000 -0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 0.00000 -0.00000 0.00000 0.00000 1.01809 D45 0.10454 0.00000 0.00001 -0.00000 0.00001 0.10455 D46 -3.02682 0.00000 0.00001 0.00000 0.00001 -3.02681 D47 -1.94592 0.00000 0.00002 -0.00000 0.00001 -1.94591 D48 1.20590 0.00000 0.00001 0.00000 0.00001 1.20591 D49 2.24317 -0.00000 0.00002 -0.00000 0.00001 2.24318 D50 -0.88819 -0.00000 0.00001 -0.00000 0.00001 -0.88818 D51 -3.08641 0.00000 -0.00000 0.00001 0.00001 -3.08641 D52 -0.00583 0.00000 0.00000 0.00000 0.00001 -0.00582 D53 -0.02857 0.00000 -0.00000 0.00001 0.00000 -0.02857 D54 3.05201 0.00000 0.00001 -0.00000 0.00000 3.05202 D55 0.04061 -0.00000 0.00000 -0.00001 -0.00001 0.04060 D56 3.13518 -0.00000 0.00001 -0.00002 -0.00001 3.13516 D57 -3.01560 -0.00000 -0.00000 -0.00000 -0.00001 -3.01561 D58 0.07897 -0.00000 0.00000 -0.00001 -0.00001 0.07896 D59 3.13610 0.00000 -0.00000 0.00001 0.00000 3.13610 D60 -0.05259 -0.00000 -0.00000 0.00001 0.00000 -0.05259 D61 0.05326 0.00000 -0.00001 0.00002 0.00001 0.05327 D62 -3.13542 0.00000 -0.00001 0.00001 0.00001 -3.13542 D63 -3.10143 -0.00000 0.00000 -0.00001 -0.00001 -3.10144 D64 0.08433 -0.00000 0.00000 -0.00001 -0.00001 0.08432 D65 0.08796 -0.00000 0.00000 -0.00001 -0.00001 0.08796 D66 -3.00946 -0.00000 0.00000 -0.00001 -0.00001 -3.00947 D67 -0.03858 0.00000 -0.00000 0.00000 0.00000 -0.03857 D68 3.05660 0.00000 -0.00000 0.00000 0.00000 3.05660 D69 3.04874 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04451 0.00000 -0.00000 0.00001 0.00001 -0.04450 D71 0.08657 0.00000 -0.00001 0.00001 0.00000 0.08657 D72 -3.11451 0.00000 -0.00001 0.00001 -0.00000 -3.11451 D73 -3.06511 0.00000 -0.00001 0.00001 0.00000 -3.06511 D74 0.01700 0.00000 -0.00000 0.00000 -0.00000 0.01700 D75 0.00207 -0.00000 -0.00000 0.00000 -0.00000 0.00207 D76 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 -0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D79 -3.08770 0.00000 0.00001 0.00001 0.00002 -3.08768 D80 0.05496 0.00000 0.00001 0.00001 0.00002 0.05498 D81 0.06433 0.00000 0.00001 0.00001 0.00002 0.06435 D82 -3.07620 0.00000 0.00001 0.00001 0.00002 -3.07618 D83 -3.13842 -0.00000 -0.00000 0.00000 -0.00000 -3.13842 D84 0.00776 -0.00000 -0.00000 0.00000 0.00000 0.00776 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 -0.00000 -0.00000 -0.00000 3.13644 D94 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.334896D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233636 5.343576 7.762202 2 9 0 -0.195004 7.364034 1.413487 3 9 0 2.992383 10.100950 4.849069 4 8 0 2.756158 5.899026 5.089608 5 1 0 1.812914 5.707976 5.018621 6 7 0 4.877371 6.224747 1.532661 7 7 0 4.821762 8.232505 2.564246 8 7 0 4.703578 7.230613 3.463420 9 7 0 1.900885 7.716474 8.766760 10 7 0 -0.131940 9.170409 15.925526 11 6 0 4.927026 7.576958 1.426777 12 6 0 4.727070 6.045699 2.829495 13 6 0 4.438106 7.513926 4.849076 14 6 0 2.942611 7.292078 5.172720 15 6 0 2.057941 8.056953 4.146562 16 6 0 1.276793 7.345985 3.236643 17 6 0 0.554175 8.056440 2.295769 18 6 0 0.536896 9.448125 2.272028 19 6 0 1.343645 10.154690 3.147390 20 6 0 2.096035 9.442713 4.037458 21 6 0 2.588058 7.820706 6.500144 22 6 0 2.231492 7.104676 7.621020 23 6 0 1.795004 5.502430 9.373727 24 6 0 1.660190 6.847715 9.749125 25 6 0 1.278620 7.323806 11.083903 26 6 0 1.082966 6.438477 12.146844 27 6 0 0.720095 6.909328 13.394841 28 6 0 0.548820 8.281882 13.593249 29 6 0 0.744142 9.176235 12.536389 30 6 0 1.106438 8.695369 11.293293 31 6 0 0.173204 8.772197 14.880773 32 1 0 5.050851 8.091605 0.488473 33 1 0 4.635376 5.108558 3.350069 34 1 0 1.258702 6.267358 3.204511 35 1 0 -0.149969 9.934359 1.585578 36 1 0 2.596399 8.894748 6.619571 37 1 0 1.645792 4.628383 9.985826 38 1 0 1.215836 5.375043 12.012111 39 1 0 0.570282 6.222235 14.214262 40 1 0 0.610894 10.236200 12.694813 41 1 0 1.259076 9.376212 10.469382 42 1 0 4.716432 8.544581 5.032590 43 1 0 5.024257 6.850023 5.480985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091313 0.000000 3 F 5.629800 5.427096 0.000000 4 O 2.779265 4.936545 4.215427 0.000000 5 H 2.799470 4.446488 4.551716 0.965013 0.000000 6 N 6.824440 5.200112 5.438446 4.154217 4.670104 7 N 6.485604 5.219811 3.472482 4.011147 4.631455 8 N 5.304814 5.311886 3.617602 2.865319 3.618427 9 N 2.598173 7.654253 4.714382 4.189995 4.253275 10 N 9.320969 14.624167 11.546221 11.681617 11.607389 11 C 7.237400 5.126471 4.671772 4.576511 5.108046 12 C 5.571516 5.288657 4.851069 3.002352 3.660415 13 C 4.249283 5.769874 2.963580 2.344078 3.190899 14 C 3.317336 4.897105 2.827895 1.407929 1.951754 15 C 4.523951 3.609099 2.354702 2.456317 2.517582 16 C 5.040424 2.343163 3.623948 2.777713 2.479101 17 C 6.329464 1.348746 4.079733 4.160373 3.809676 18 C 7.061746 2.369853 3.618941 5.045789 4.812558 19 C 6.725726 3.627894 2.370008 4.886520 4.847162 20 C 5.540359 4.056475 1.376746 3.755063 3.871835 21 C 2.802602 5.816190 2.844124 2.389712 2.694325 22 C 1.766751 6.669978 4.152147 2.852527 2.983028 23 C 1.677690 8.413745 6.561450 4.408489 4.359990 24 C 2.557174 8.555185 6.030657 4.879780 4.868265 25 C 3.983347 9.782133 7.037234 6.335983 6.299525 26 C 4.663468 10.848724 8.385529 7.272906 7.202640 27 C 6.038957 12.024849 9.401061 8.610641 8.532207 28 C 6.743393 12.236925 9.259627 9.102870 9.041414 29 C 6.300851 11.308625 8.062541 8.381100 8.347929 30 C 4.997368 10.053694 6.860063 7.001914 6.985351 31 C 8.165468 13.545711 10.504687 10.525857 10.456584 32 H 8.270157 5.376244 5.223940 5.589585 6.057076 33 H 5.028967 5.671869 5.465382 2.679981 3.333116 34 H 4.751465 2.554158 4.517372 2.435495 1.977639 35 H 8.056522 2.576473 4.533487 6.083397 5.788006 36 H 3.748069 6.102321 2.178624 3.367589 3.651356 37 H 2.408644 9.184624 7.625521 5.178841 5.085919 38 H 4.370198 10.875540 8.763531 7.111132 7.026823 39 H 6.720704 12.874363 10.421989 9.388388 9.293461 40 H 7.134543 11.669067 8.200334 9.014010 8.992974 41 H 4.953861 9.390018 5.926003 6.578300 6.593442 42 H 4.884822 6.214000 2.329873 3.293157 4.059180 43 H 3.906520 6.636974 3.885402 2.490350 3.439590 6 7 8 9 10 6 N 0.000000 7 N 2.257954 0.000000 8 N 2.183988 1.351395 0.000000 9 N 7.963474 6.875245 6.018020 0.000000 10 N 15.521750 14.280849 13.507373 7.582495 0.000000 11 C 1.357259 1.317064 2.077931 7.940551 15.438457 12 C 1.317736 2.204868 1.344036 6.784536 14.313623 13 C 3.585185 2.425695 1.439022 4.671912 12.096156 14 C 4.258231 3.349590 2.454891 3.765956 11.340363 15 C 4.258949 3.189554 2.854631 4.635388 12.032429 16 C 4.138223 3.715487 3.436218 5.577539 12.896542 17 C 4.756833 4.279647 4.388957 6.618379 13.692406 18 C 5.456790 4.463541 4.868061 6.858617 13.672691 19 C 5.526212 4.016485 4.465339 6.150832 12.900656 20 C 4.936107 3.326341 3.467303 5.038282 12.098107 21 C 5.697713 4.544261 3.747710 2.370784 9.902420 22 C 6.696497 5.792448 4.838668 1.340269 8.877944 23 C 8.456065 7.936220 6.810150 2.298175 7.751984 24 C 8.845826 7.970927 6.994206 1.333311 6.837731 25 C 10.265727 9.271685 8.355284 2.431162 5.370377 26 C 11.274045 10.441423 9.441301 3.705028 4.818494 27 C 12.588205 11.656597 10.705348 4.844056 3.498974 28 C 12.977903 11.827907 10.999119 5.044082 2.586973 29 C 12.119278 10.814862 10.088674 4.204647 3.500544 30 C 10.751458 9.498112 8.740242 2.823605 4.818385 31 C 14.380223 13.175629 12.379690 6.440542 1.158963 32 H 2.146062 2.093124 3.116443 8.865272 16.319551 33 H 2.146488 3.226655 2.126174 6.604484 14.048774 34 H 3.986435 4.119119 3.586372 5.783680 13.121959 35 H 6.248054 5.345298 5.864593 7.790661 14.360295 36 H 6.181294 4.672950 4.143770 2.546074 9.701579 37 H 9.189531 8.840607 7.659206 3.329790 7.685725 38 H 11.133181 10.508565 9.417409 4.060036 5.615703 39 H 13.393059 12.563405 11.562074 5.803321 3.480412 40 H 12.605087 11.152335 10.535759 4.841765 3.482129 41 H 10.143411 8.745969 8.096400 2.462837 5.634429 42 H 4.202028 2.490223 2.046698 4.749431 11.939616 43 H 4.000226 3.234135 2.078040 4.615464 11.876826 11 12 13 14 15 11 C 0.000000 12 C 2.086229 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248664 3.198196 1.546113 0.000000 15 C 3.982370 3.592222 2.540391 1.555852 0.000000 16 C 4.080828 3.709571 3.552751 2.554652 1.394138 17 C 4.484068 4.662723 4.679596 3.816507 2.384690 18 C 4.846541 5.426309 5.059816 4.341661 2.786183 19 C 4.737702 5.332206 4.409655 3.853985 2.430856 20 C 4.279159 4.463319 3.140739 2.575023 1.390570 21 C 5.591890 4.604311 2.498563 1.472145 2.424085 22 C 6.771823 5.505274 3.566553 2.556360 3.606772 23 C 8.790178 7.191600 5.612892 4.708322 5.823914 24 C 8.970256 7.611193 5.671960 4.773420 5.745361 25 C 10.326423 9.036625 6.992249 6.141005 7.019369 26 C 11.445207 10.012330 8.103763 7.268103 8.220374 27 C 12.703485 11.332618 9.339124 8.525804 9.414751 28 C 12.949465 11.760811 9.600878 8.809952 9.569114 29 C 11.978216 10.949326 8.689270 7.912454 8.565515 30 C 10.639354 9.579436 7.350084 6.542336 7.238003 31 C 14.319128 13.168325 10.973038 10.203267 10.921863 32 H 1.077316 3.125851 4.441174 5.198662 4.726555 33 H 3.142787 1.075936 2.841079 3.309875 3.996324 34 H 4.281587 3.495618 3.790400 2.785579 2.174602 35 H 5.599860 6.360386 6.128568 5.423402 3.867578 36 H 5.842387 5.198221 2.903997 2.186730 2.666010 37 H 9.629014 7.919351 6.519936 5.651813 6.783949 38 H 11.431126 9.853881 8.140449 7.309859 8.352762 39 H 13.577049 12.121178 10.214462 9.408612 10.341078 40 H 12.355937 11.481624 9.144064 8.407534 8.939555 41 H 9.922694 9.027024 6.720281 5.935699 6.508201 42 H 3.739322 3.331389 1.083232 2.175969 2.844363 43 H 4.120011 2.786693 1.087956 2.150277 3.469351 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428359 1.391995 0.000000 19 C 2.810918 2.398160 1.384317 0.000000 20 C 2.389295 2.707871 2.355352 1.365731 0.000000 21 C 3.548974 4.676433 4.973201 4.270481 2.989619 22 C 4.493599 5.663704 6.080717 5.486731 4.280967 23 C 6.428921 7.626277 8.221038 7.785532 6.640197 24 C 6.542758 7.631305 7.995680 7.390480 6.288650 25 C 7.847291 8.848326 9.094615 8.426528 7.403399 26 C 8.958394 9.997055 10.337706 9.740040 8.707117 27 C 10.182807 11.159426 11.410346 10.767146 9.791418 28 C 10.424257 11.299731 11.381138 10.642140 9.749593 29 C 9.493092 10.303414 10.270052 9.458863 8.609904 30 C 8.170646 9.037072 9.070514 8.278986 7.361043 31 C 11.782943 12.611098 12.632086 11.872384 11.032876 32 H 4.727780 4.846405 5.039544 5.006948 4.811624 33 H 4.037205 5.143710 6.065604 6.028268 5.070074 34 H 1.079256 2.126730 3.392316 3.888679 3.387891 35 H 3.385462 2.127621 1.086012 2.172254 3.361245 36 H 3.947686 4.854761 4.842407 3.900370 2.686622 37 H 7.285121 8.490005 9.163091 8.797475 7.665741 38 H 8.994285 10.101237 10.579233 10.071973 8.995320 39 H 11.057581 12.058817 12.370305 11.770215 10.782706 40 H 9.912302 10.625191 10.452797 9.575848 8.819584 41 H 7.512299 8.309431 8.229418 7.363746 6.486491 42 H 4.061179 5.005283 5.089756 4.185944 2.943367 43 H 4.396195 5.619846 6.097864 5.469313 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516181 2.218389 1.403172 0.000000 25 C 4.792951 3.598269 2.551228 1.467613 0.000000 26 C 6.005088 4.716569 3.012202 2.499944 1.397116 27 C 7.201162 5.971557 4.393649 3.765477 2.413333 28 C 7.394817 6.315436 5.204104 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413892 30 C 5.092593 4.157119 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502225 7.732789 9.810815 9.939996 11.273081 33 H 4.633598 5.291896 6.671379 7.268034 8.717070 34 H 3.878308 4.599236 6.239548 6.582551 7.949924 35 H 6.009766 7.078490 9.169524 8.913336 9.953594 36 H 1.080693 2.083366 4.442457 3.854989 4.912704 37 H 4.819623 3.473814 1.077446 2.231966 2.933580 38 H 6.184338 4.827512 2.704207 2.736296 2.159441 39 H 8.132290 6.856323 5.044685 4.638596 3.393280 40 H 6.936693 6.178686 5.902568 4.610849 3.394544 41 H 4.465494 3.770760 4.061263 2.659503 2.142519 42 H 2.684713 3.866293 6.052676 5.870747 7.065920 43 H 2.813534 3.527624 5.234264 5.434517 6.756252 26 27 28 29 30 26 C 0.000000 27 C 1.382342 0.000000 28 C 2.403235 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707868 2.444865 1.428011 2.446499 3.707674 32 H 12.425561 13.664829 13.857837 12.840422 11.518118 33 H 9.579747 10.930216 11.475742 10.773865 9.402841 34 H 8.945697 10.224727 10.606042 9.788272 8.446704 35 H 11.192930 12.221559 12.140971 11.013376 9.866782 36 H 6.234942 7.305251 7.293859 6.206354 4.909523 37 H 2.874581 4.204879 5.250229 5.291625 4.305897 38 H 1.080138 2.124083 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864702 40 H 3.865983 3.401477 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261377 9.411269 9.524856 8.513816 7.228498 43 H 7.754793 9.008798 9.374891 8.573760 7.248277 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895362 4.154506 0.000000 34 H 11.991147 5.008506 3.572945 0.000000 35 H 13.349805 5.625647 7.021489 4.248787 0.000000 36 H 8.610131 6.652798 5.402064 4.511678 5.827900 37 H 6.580290 10.667148 7.293932 6.987296 10.096649 38 H 4.566941 12.445131 9.316396 8.852789 11.461474 39 H 2.665373 14.559098 11.653152 11.031345 13.182652 40 H 2.667077 13.164620 11.393568 10.307143 11.139350 41 H 4.583048 10.753897 8.960853 7.902108 9.012154 42 H 10.848015 4.578867 3.826709 4.525872 6.123336 43 H 10.750976 5.144648 2.779340 4.438608 7.173558 36 37 38 39 40 36 H 0.000000 37 H 5.516992 0.000000 38 H 6.585876 2.201862 0.000000 39 H 8.302218 4.645079 2.446210 0.000000 40 H 6.530719 6.313259 4.945996 4.292120 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671266 7.021394 8.426972 10.338614 8.855883 43 H 3.372205 6.053371 7.702937 9.823550 9.109516 41 42 43 41 H 0.000000 42 H 6.496431 0.000000 43 H 6.741092 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355666 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0975547504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0623627122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3070 3047. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3369 2668. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001147 -0.000000563 -0.000000169 2 9 -0.000001743 0.000002734 0.000000773 3 9 0.000001214 0.000000417 0.000000728 4 8 -0.000001807 -0.000000129 -0.000000486 5 1 -0.000001253 0.000000734 -0.000000399 6 7 -0.000002444 -0.000000552 -0.000000537 7 7 -0.000001250 -0.000000876 -0.000001196 8 7 -0.000000901 -0.000000704 -0.000000249 9 7 0.000000802 -0.000000756 -0.000000156 10 7 0.000003626 -0.000000650 0.000001303 11 6 -0.000001546 0.000000467 -0.000001007 12 6 -0.000002523 -0.000000869 -0.000001692 13 6 -0.000000951 -0.000001132 -0.000001043 14 6 -0.000000235 0.000000316 -0.000000526 15 6 -0.000000580 0.000000729 0.000000298 16 6 -0.000001314 0.000001619 0.000000128 17 6 -0.000001396 0.000001663 0.000000233 18 6 -0.000000224 0.000002251 0.000001288 19 6 0.000000675 0.000001583 0.000001076 20 6 -0.000000520 0.000000247 -0.000000458 21 6 -0.000000219 -0.000000435 0.000000333 22 6 -0.000000218 0.000000620 -0.000000304 23 6 -0.000000391 -0.000000082 -0.000000503 24 6 0.000000419 -0.000000480 0.000000107 25 6 0.000001010 -0.000000603 0.000000437 26 6 0.000001029 -0.000000652 -0.000000251 27 6 0.000001494 -0.000000611 0.000000583 28 6 0.000002396 -0.000000534 0.000000885 29 6 0.000002677 -0.000000312 0.000000752 30 6 0.000002007 -0.000000481 0.000000600 31 6 0.000003297 -0.000000956 0.000000454 32 1 -0.000001670 -0.000000179 -0.000000773 33 1 -0.000002487 -0.000000565 -0.000001190 34 1 -0.000001818 0.000001469 0.000000136 35 1 -0.000000239 0.000002455 0.000001199 36 1 0.000000740 -0.000000266 0.000000041 37 1 -0.000000810 -0.000000422 -0.000000582 38 1 0.000000230 -0.000000553 -0.000000148 39 1 0.000001434 -0.000000716 0.000000106 40 1 0.000003363 -0.000000517 0.000001083 41 1 0.000002162 -0.000000311 0.000000694 42 1 0.000000053 -0.000001109 -0.000000558 43 1 -0.000000943 -0.000001289 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000139 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.55D-10 DEPred=-1.33D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.55D-05 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00337 0.00539 0.00625 0.01082 Eigenvalues --- 0.01173 0.01377 0.01508 0.01615 0.01839 Eigenvalues --- 0.01863 0.01878 0.01925 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02185 0.02190 0.02223 Eigenvalues --- 0.02226 0.02236 0.02254 0.02256 0.02259 Eigenvalues --- 0.02292 0.02360 0.02477 0.02491 0.02505 Eigenvalues --- 0.02613 0.03574 0.04608 0.05290 0.05485 Eigenvalues --- 0.05685 0.06226 0.06444 0.07047 0.07450 Eigenvalues --- 0.07928 0.08348 0.09172 0.12077 0.12786 Eigenvalues --- 0.15664 0.15791 0.15943 0.15968 0.15999 Eigenvalues --- 0.16005 0.16007 0.16026 0.16062 0.16094 Eigenvalues --- 0.16104 0.16622 0.19943 0.22044 0.22280 Eigenvalues --- 0.22966 0.23016 0.23365 0.23656 0.23831 Eigenvalues --- 0.23943 0.24194 0.24430 0.24884 0.25005 Eigenvalues --- 0.25058 0.25481 0.25749 0.25897 0.26480 Eigenvalues --- 0.28309 0.28604 0.32954 0.34157 0.34885 Eigenvalues --- 0.35169 0.35422 0.35512 0.35776 0.35823 Eigenvalues --- 0.35878 0.35948 0.35951 0.36086 0.36192 Eigenvalues --- 0.36311 0.36477 0.36880 0.38251 0.40495 Eigenvalues --- 0.41224 0.41408 0.41989 0.42322 0.42964 Eigenvalues --- 0.43686 0.45329 0.45674 0.46242 0.46670 Eigenvalues --- 0.47006 0.47276 0.47363 0.48518 0.49650 Eigenvalues --- 0.50276 0.52188 0.52472 0.52634 0.53359 Eigenvalues --- 0.54106 0.54749 0.55691 0.56517 0.57577 Eigenvalues --- 0.61075 0.67626 1.28995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.36350192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.64679163D-04 Quartic linear search produced a step of -0.01706. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 -0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 -0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 -0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 -0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 -0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 0.00000 2.51959 R15 2.19012 0.00000 -0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 -0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 -0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 -0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 -0.00000 0.00000 0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 -0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 -0.00000 0.00000 0.00000 2.61225 R39 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 -0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 0.00000 -0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 -0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 -0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 -0.00000 0.00000 0.00000 1.95730 A9 2.01040 -0.00000 -0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 -0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 -0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 -0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 -0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 -0.00000 0.00000 0.00000 1.95000 A26 1.85588 -0.00000 -0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 -0.00000 0.00000 0.00000 2.12478 A29 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 -0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 -0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 0.00000 -0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 0.00000 -0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15982 0.00000 -0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 -0.00000 0.00000 0.00000 2.22636 A44 2.04279 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0.00000 0.00000 0.00001 -2.21031 D44 1.01809 0.00000 -0.00000 0.00001 0.00001 1.01810 D45 0.10455 -0.00000 -0.00000 -0.00001 -0.00001 0.10454 D46 -3.02681 -0.00000 -0.00000 -0.00001 -0.00001 -3.02682 D47 -1.94591 -0.00000 -0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 -0.00000 -0.00001 -0.00001 1.20591 D49 2.24318 -0.00000 -0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 -0.00000 -0.00001 -0.00001 -0.88819 D51 -3.08641 0.00000 -0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 -0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 0.00000 -0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 -0.00000 -0.00000 -0.00000 3.05201 D55 0.04060 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 -0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 -0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.762789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233657 5.343576 7.762206 2 9 0 -0.195021 7.364011 1.413519 3 9 0 2.992382 10.100953 4.849065 4 8 0 2.756188 5.899027 5.089613 5 1 0 1.812945 5.707969 5.018624 6 7 0 4.877363 6.224754 1.532650 7 7 0 4.821742 8.232515 2.564230 8 7 0 4.703582 7.230624 3.463409 9 7 0 1.900898 7.716473 8.766762 10 7 0 -0.131969 9.170413 15.925515 11 6 0 4.927000 7.576966 1.426762 12 6 0 4.727080 6.045708 2.829486 13 6 0 4.438120 7.513938 4.849066 14 6 0 2.942630 7.292081 5.172722 15 6 0 2.057945 8.056949 4.146571 16 6 0 1.276793 7.345974 3.236661 17 6 0 0.554163 8.056423 2.295791 18 6 0 0.536877 9.448108 2.272047 19 6 0 1.343631 10.154680 3.147399 20 6 0 2.096031 9.442709 4.037462 21 6 0 2.588078 7.820707 6.500148 22 6 0 2.231510 7.104676 7.621022 23 6 0 1.795018 5.502430 9.373728 24 6 0 1.660199 6.847714 9.749126 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082909 6.438473 12.146830 27 6 0 0.720030 6.909325 13.394824 28 6 0 0.548807 8.281884 13.593244 29 6 0 0.744189 9.176241 12.536397 30 6 0 1.106491 8.695373 11.293303 31 6 0 0.173183 8.772200 14.880764 32 1 0 5.050807 8.091612 0.488455 33 1 0 4.635406 5.108568 3.350065 34 1 0 1.258708 6.267348 3.204531 35 1 0 -0.149997 9.934336 1.585601 36 1 0 2.596419 8.894749 6.619573 37 1 0 1.645808 4.628382 9.985827 38 1 0 1.215734 5.375035 12.012088 39 1 0 0.570170 6.222230 14.214234 40 1 0 0.610981 10.236210 12.694829 41 1 0 1.259174 9.376218 10.469403 42 1 0 4.716441 8.544595 5.032576 43 1 0 5.024280 6.850040 5.480971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091295 0.000000 3 F 5.629804 5.427096 0.000000 4 O 2.779266 4.936545 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824443 5.200114 5.438445 4.154211 4.670090 7 N 6.485608 5.219804 3.472476 4.011140 4.631441 8 N 5.304822 5.311888 3.617601 2.865316 3.618419 9 N 2.598173 7.654234 4.714386 4.189995 4.253277 10 N 9.320970 14.624127 11.546221 11.681618 11.607389 11 C 7.237402 5.126464 4.671768 4.576504 5.108029 12 C 5.571523 5.288664 4.851070 3.002350 3.660406 13 C 4.249295 5.769875 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827896 1.407929 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777714 2.479094 17 C 6.329450 1.348745 4.079734 4.160374 3.809670 18 C 7.061735 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816185 2.844127 2.389712 2.694328 22 C 1.766752 6.669963 4.152150 2.852527 2.983029 23 C 1.677690 8.413720 6.561454 4.408490 4.359989 24 C 2.557174 8.555160 6.030661 4.879781 4.868265 25 C 3.983348 9.782103 7.037238 6.335984 6.299525 26 C 4.663470 10.848673 8.385536 7.272907 7.202632 27 C 6.038958 12.024796 9.401067 8.610643 8.532200 28 C 6.743395 12.236890 9.259629 9.102872 9.041415 29 C 6.300851 11.308612 8.062539 8.381101 8.347937 30 C 4.997369 10.053686 6.860061 7.001916 6.985360 31 C 8.165469 13.545674 10.504687 10.525858 10.456584 32 H 8.270157 5.376231 5.223934 5.589576 6.057057 33 H 5.028978 5.671883 5.465385 2.679984 3.333115 34 H 4.751451 2.554159 4.517372 2.435495 1.977629 35 H 8.056509 2.576472 4.533487 6.083397 5.788001 36 H 3.748070 6.102319 2.178627 3.367588 3.651360 37 H 2.408643 9.184595 7.625524 5.178841 5.085917 38 H 4.370201 10.875474 8.763543 7.111134 7.026810 39 H 6.720706 12.874296 10.421996 9.388389 9.293450 40 H 7.134543 11.669067 8.200328 9.014010 8.992986 41 H 4.953860 9.390032 5.925998 6.578301 6.593459 42 H 4.884835 6.214001 2.329872 3.293156 4.059178 43 H 3.906538 6.636975 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257954 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963476 6.875248 6.018027 0.000000 10 N 15.521755 14.280856 13.507384 7.582495 0.000000 11 C 1.357260 1.317064 2.077931 7.940552 15.438461 12 C 1.317736 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671922 12.096171 14 C 4.258228 3.349584 2.454890 3.765958 11.340364 15 C 4.258948 3.189546 2.854632 4.635380 12.032416 16 C 4.138223 3.715479 3.436220 5.577526 12.896519 17 C 4.756832 4.279638 4.388958 6.618363 13.692375 18 C 5.456788 4.463531 4.868060 6.858603 13.672661 19 C 5.526210 4.016474 4.465338 6.150825 12.900637 20 C 4.936104 3.326332 3.467302 5.038278 12.098096 21 C 5.697712 4.544259 3.747711 2.370785 9.902419 22 C 6.696498 5.792450 4.838673 1.340268 8.877945 23 C 8.456070 7.936227 6.810160 2.298175 7.751986 24 C 8.845830 7.970933 6.994215 1.333311 6.837732 25 C 10.265732 9.271692 8.355295 2.431163 5.370377 26 C 11.274058 10.441441 9.441323 3.705030 4.818494 27 C 12.588218 11.656614 10.705369 4.844057 3.498974 28 C 12.977908 11.827915 10.999130 5.044082 2.586973 29 C 12.119276 10.814859 10.088674 4.204645 3.500544 30 C 10.751455 9.498108 8.740241 2.823604 4.818385 31 C 14.380228 13.175636 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865271 16.319553 33 H 2.146488 3.226655 2.126174 6.604492 14.048786 34 H 3.986435 4.119112 3.586374 5.783665 13.121936 35 H 6.248051 5.345287 5.864593 7.790646 14.360259 36 H 6.181292 4.672947 4.143769 2.546076 9.701579 37 H 9.189535 8.840613 7.659216 3.329790 7.685729 38 H 11.133202 10.508593 9.417443 4.060040 5.615701 39 H 13.393077 12.563428 11.562102 5.803323 3.480411 40 H 12.605080 11.152325 10.535751 4.841763 3.482130 41 H 10.143400 8.745954 8.096387 2.462833 5.634429 42 H 4.202028 2.490224 2.046698 4.749443 11.939633 43 H 4.000226 3.234137 2.078040 4.615479 11.876848 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248659 3.198196 1.546113 0.000000 15 C 3.982364 3.592225 2.540392 1.555852 0.000000 16 C 4.080822 3.709577 3.552752 2.554652 1.394138 17 C 4.484060 4.662728 4.679596 3.816507 2.384690 18 C 4.846531 5.426312 5.059816 4.341661 2.786182 19 C 4.737693 5.332208 4.409654 3.853986 2.430857 20 C 4.279152 4.463321 3.140738 2.575024 1.390570 21 C 5.591888 4.604314 2.498566 1.472145 2.424082 22 C 6.771823 5.505279 3.566562 2.556362 3.606765 23 C 8.790182 7.191609 5.612907 4.708324 5.823905 24 C 8.970259 7.611202 5.671974 4.773423 5.745352 25 C 10.326428 9.036635 6.992264 6.141008 7.019359 26 C 11.445220 10.012350 8.103791 7.268108 8.220359 27 C 12.703498 11.332636 9.339150 8.525808 9.414735 28 C 12.949470 11.760821 9.600893 8.809953 9.569102 29 C 11.978213 10.949327 8.689271 7.912452 8.565509 30 C 10.639350 9.579435 7.350084 6.542335 7.237999 31 C 14.319132 13.168335 10.973052 10.203268 10.921850 32 H 1.077315 3.125852 4.441174 5.198656 4.726546 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281581 3.495624 3.790401 2.785578 2.174602 35 H 5.599850 6.360389 6.128568 5.423402 3.867578 36 H 5.842384 5.198221 2.903997 2.186729 2.666009 37 H 9.629017 7.919360 6.519951 5.651815 6.783940 38 H 11.431148 9.853910 8.140489 7.309868 8.352745 39 H 13.577066 12.121202 10.214496 9.408618 10.341059 40 H 12.355927 11.481618 9.144056 8.407531 8.939552 41 H 9.922682 9.027015 6.720266 5.935695 6.508203 42 H 3.739323 3.331389 1.083232 2.175969 2.844364 43 H 4.120012 2.786692 1.087956 2.150276 3.469351 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428359 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676430 4.973198 4.270481 2.989619 22 C 4.493587 5.663691 6.080706 5.486726 4.280964 23 C 6.428904 7.626257 8.221020 7.785523 6.640192 24 C 6.542741 7.631285 7.995662 7.390470 6.288645 25 C 7.847272 8.848303 9.094594 8.426515 7.403393 26 C 8.958362 9.997015 10.337669 9.740017 8.707106 27 C 10.182775 11.159385 11.410308 10.767122 9.791406 28 C 10.424236 11.299704 11.381112 10.642123 9.749584 29 C 9.493083 10.303403 10.270042 9.458856 8.609900 30 C 8.170640 9.037066 9.070509 8.278984 7.361041 31 C 11.782920 12.611068 12.632057 11.872366 11.032866 32 H 4.727769 4.846391 5.039529 5.006934 4.811613 33 H 4.037217 5.143722 6.065614 6.028275 5.070080 34 H 1.079256 2.126730 3.392316 3.888680 3.387891 35 H 3.385461 2.127621 1.086012 2.172254 3.361244 36 H 3.947684 4.854760 4.842407 3.900372 2.686624 37 H 7.285102 8.489983 9.163072 8.797465 7.665735 38 H 8.994245 10.101186 10.579186 10.071945 8.995308 39 H 11.057542 12.058765 12.370256 11.770185 10.782691 40 H 9.912301 10.625192 10.452798 9.575847 8.819582 41 H 7.512307 8.309443 8.229430 7.363755 6.486495 42 H 4.061180 5.005283 5.089755 4.185943 2.943367 43 H 4.396196 5.619847 6.097863 5.469313 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776350 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678783 4.211414 32 H 6.502221 7.732787 9.810816 9.939997 11.273083 33 H 4.633602 5.291903 6.671391 7.268045 8.717081 34 H 3.878304 4.599223 6.239529 6.582533 7.949904 35 H 6.009763 7.078478 9.169504 8.913315 9.953570 36 H 1.080693 2.083367 4.442459 3.854991 4.912706 37 H 4.819624 3.473814 1.077445 2.231966 2.933582 38 H 6.184345 4.827517 2.704208 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178684 5.902569 4.610849 3.394545 41 H 4.465488 3.770757 4.061264 2.659502 2.142519 42 H 2.684718 3.866303 6.052692 5.870763 7.065937 43 H 2.813538 3.527637 5.234286 5.434537 6.756274 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403235 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425570 13.664838 13.857839 12.840416 11.518112 33 H 9.579768 10.930237 11.475754 10.773868 9.402842 34 H 8.945664 10.224694 10.606020 9.788263 8.446698 35 H 11.192885 12.221513 12.140939 11.013365 9.866776 36 H 6.234947 7.305255 7.293860 6.206351 4.909520 37 H 2.874582 4.204882 5.250233 5.291630 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261411 9.411301 9.524874 8.513817 7.228498 43 H 7.754835 9.008837 9.374913 8.573763 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895374 4.154506 0.000000 34 H 11.991125 5.008496 3.572959 0.000000 35 H 13.349771 5.625631 7.021498 4.248786 0.000000 36 H 8.610132 6.652794 5.402066 4.511676 5.827900 37 H 6.580294 10.667149 7.293944 6.987276 10.096626 38 H 4.566940 12.445148 9.316427 8.852747 11.461417 39 H 2.665372 14.559111 11.653178 11.031305 13.182593 40 H 2.667078 13.164609 11.393565 10.307142 11.139353 41 H 4.583047 10.753884 8.960846 7.902116 9.012170 42 H 10.848032 4.578868 3.826708 4.525872 6.123335 43 H 10.750998 5.144650 2.779336 4.438608 7.173558 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201861 0.000000 39 H 8.302223 4.645081 2.446209 0.000000 40 H 6.530713 6.313263 4.945996 4.292119 0.000000 41 H 4.103806 4.788035 4.288500 4.944303 2.472299 42 H 2.671266 7.021411 8.427019 10.338655 8.855873 43 H 3.372204 6.053393 7.702997 9.823600 9.109506 41 42 43 41 H 0.000000 42 H 6.496413 0.000000 43 H 6.741072 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355662 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0978636908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0626716450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000046 -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2895 1245. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001162 -0.000000357 -0.000000395 2 9 -0.000001760 0.000002693 0.000000652 3 9 0.000000999 0.000000025 0.000000445 4 8 -0.000001651 -0.000000041 -0.000000552 5 1 -0.000001622 0.000000662 -0.000000332 6 7 -0.000002242 -0.000000489 -0.000001166 7 7 -0.000001109 -0.000000832 -0.000000885 8 7 -0.000000901 -0.000000759 -0.000000612 9 7 0.000000665 -0.000000317 -0.000000131 10 7 0.000003738 -0.000000722 0.000001124 11 6 -0.000001751 0.000000089 -0.000000919 12 6 -0.000002537 -0.000000455 -0.000001204 13 6 -0.000000886 -0.000000869 -0.000000739 14 6 -0.000000709 0.000000080 -0.000000054 15 6 -0.000000427 0.000000814 0.000000145 16 6 -0.000001254 0.000001549 0.000000097 17 6 -0.000001326 0.000002105 0.000000494 18 6 -0.000000168 0.000002014 0.000001096 19 6 0.000000447 0.000001152 0.000000932 20 6 -0.000000102 0.000000638 0.000000256 21 6 0.000000045 -0.000000444 -0.000000339 22 6 -0.000000023 0.000000079 0.000000104 23 6 -0.000000378 -0.000000253 -0.000000644 24 6 0.000000289 -0.000000446 0.000000256 25 6 0.000001159 -0.000000411 0.000000229 26 6 0.000000988 -0.000000629 -0.000000173 27 6 0.000001555 -0.000000491 0.000000450 28 6 0.000002517 -0.000000680 0.000000620 29 6 0.000002621 -0.000000399 0.000000870 30 6 0.000002038 -0.000000547 0.000000508 31 6 0.000003065 -0.000000754 0.000000866 32 1 -0.000001646 -0.000000232 -0.000000822 33 1 -0.000002546 -0.000000619 -0.000001248 34 1 -0.000001933 0.000001390 0.000000082 35 1 -0.000000301 0.000002558 0.000001220 36 1 0.000000681 -0.000000098 0.000000160 37 1 -0.000000797 -0.000000485 -0.000000514 38 1 0.000000277 -0.000000659 -0.000000228 39 1 0.000001446 -0.000000769 0.000000160 40 1 0.000003342 -0.000000463 0.000001092 41 1 0.000002137 -0.000000276 0.000000671 42 1 0.000000085 -0.000001020 -0.000000548 43 1 -0.000000861 -0.000001334 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000066 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -8.64D-12 DEPred=-1.76D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.02D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00345 0.00527 0.00619 0.01070 Eigenvalues --- 0.01168 0.01369 0.01512 0.01615 0.01840 Eigenvalues --- 0.01856 0.01880 0.01934 0.02073 0.02118 Eigenvalues --- 0.02124 0.02179 0.02184 0.02188 0.02223 Eigenvalues --- 0.02225 0.02235 0.02247 0.02254 0.02259 Eigenvalues --- 0.02281 0.02360 0.02478 0.02489 0.02504 Eigenvalues --- 0.02620 0.03591 0.04626 0.05339 0.05492 Eigenvalues --- 0.05720 0.06247 0.06455 0.07142 0.07409 Eigenvalues --- 0.07947 0.08348 0.09182 0.12043 0.12770 Eigenvalues --- 0.15427 0.15762 0.15922 0.15964 0.15993 Eigenvalues --- 0.16002 0.16008 0.16009 0.16047 0.16089 Eigenvalues --- 0.16115 0.16532 0.19886 0.22028 0.22225 Eigenvalues --- 0.22968 0.23010 0.23377 0.23659 0.23819 Eigenvalues --- 0.23892 0.24214 0.24396 0.24885 0.25009 Eigenvalues --- 0.25066 0.25489 0.25743 0.25872 0.26288 Eigenvalues --- 0.28317 0.28537 0.32962 0.33998 0.34895 Eigenvalues --- 0.34971 0.35363 0.35509 0.35777 0.35826 Eigenvalues --- 0.35877 0.35926 0.35952 0.36080 0.36216 Eigenvalues --- 0.36321 0.36462 0.36911 0.38209 0.40477 Eigenvalues --- 0.41140 0.41462 0.42032 0.42355 0.42964 Eigenvalues --- 0.43765 0.45371 0.45666 0.46231 0.46665 Eigenvalues --- 0.46982 0.47266 0.47417 0.48638 0.49661 Eigenvalues --- 0.50328 0.52175 0.52222 0.52529 0.53151 Eigenvalues --- 0.54145 0.54774 0.55922 0.56553 0.57620 Eigenvalues --- 0.60998 0.67624 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.32332255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74034299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84920 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11299 -0.00000 0.00000 -0.00000 -0.00000 -0.11299 D20 1.75898 -0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34861 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44120 -0.00000 0.00000 0.00000 0.00000 -2.44120 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93112 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83853 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21170 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21031 0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01810 0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05201 0.00000 0.00000 0.00000 0.00000 3.05201 D55 0.04059 0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03857 D68 3.05660 -0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08772 0.00000 0.00000 0.00005 0.00005 -3.08767 D80 0.05493 0.00000 0.00000 0.00005 0.00005 0.05498 D81 0.06430 0.00000 0.00000 0.00005 0.00005 0.06435 D82 -3.07623 0.00000 0.00000 0.00005 0.00005 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.638720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233638 5.343577 7.762203 2 9 0 -0.195006 7.364034 1.413498 3 9 0 2.992391 10.100953 4.849069 4 8 0 2.756169 5.899029 5.089611 5 1 0 1.812926 5.707977 5.018618 6 7 0 4.877360 6.224741 1.532657 7 7 0 4.821750 8.232502 2.564236 8 7 0 4.703579 7.230613 3.463415 9 7 0 1.900890 7.716475 8.766762 10 7 0 -0.131951 9.170407 15.925524 11 6 0 4.927008 7.576953 1.426769 12 6 0 4.727069 6.045697 2.829493 13 6 0 4.438113 7.513929 4.849071 14 6 0 2.942620 7.292081 5.172722 15 6 0 2.057945 8.056956 4.146567 16 6 0 1.276795 7.345986 3.236651 17 6 0 0.554176 8.056440 2.295777 18 6 0 0.536898 9.448126 2.272034 19 6 0 1.343650 10.154691 3.147392 20 6 0 2.096040 9.442715 4.037460 21 6 0 2.588068 7.820707 6.500147 22 6 0 2.231497 7.104678 7.621021 23 6 0 1.795003 5.502431 9.373726 24 6 0 1.660191 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082963 6.438476 12.146844 27 6 0 0.720089 6.909327 13.394840 28 6 0 0.548814 8.281881 13.593248 29 6 0 0.744138 9.176234 12.536388 30 6 0 1.106437 8.695368 11.293293 31 6 0 0.173196 8.772196 14.880771 32 1 0 5.050823 8.091597 0.488462 33 1 0 4.635386 5.108557 3.350072 34 1 0 1.258704 6.267360 3.204521 35 1 0 -0.149967 9.934358 1.585583 36 1 0 2.596413 8.894749 6.619573 37 1 0 1.645788 4.628383 9.985824 38 1 0 1.215833 5.375043 12.012112 39 1 0 0.570275 6.222235 14.214261 40 1 0 0.610890 10.236199 12.694812 41 1 0 1.259076 9.376211 10.469382 42 1 0 4.716440 8.544584 5.032582 43 1 0 5.024267 6.850028 5.480979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446482 4.551717 0.965013 0.000000 6 N 6.824438 5.200105 5.438448 4.154210 4.670088 7 N 6.485605 5.219796 3.472481 4.011140 4.631440 8 N 5.304818 5.311883 3.617604 2.865316 3.618419 9 N 2.598173 7.654246 4.714385 4.189994 4.253279 10 N 9.320969 14.624153 11.546223 11.681617 11.607393 11 C 7.237398 5.126455 4.671773 4.576503 5.108029 12 C 5.571517 5.288656 4.851072 3.002348 3.660404 13 C 4.249291 5.769872 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329458 1.348745 4.079734 4.160374 3.809671 18 C 7.061742 2.369854 3.618941 5.045790 4.812554 19 C 6.725725 3.627895 2.370008 4.886521 4.847161 20 C 5.540359 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844126 2.389711 2.694329 22 C 1.766752 6.669971 4.152149 2.852526 2.983032 23 C 1.677689 8.413735 6.561453 4.408488 4.359993 24 C 2.557174 8.555175 6.030660 4.879780 4.868269 25 C 3.983347 9.782122 7.037238 6.335983 6.299529 26 C 4.663468 10.848713 8.385533 7.272906 7.202645 27 C 6.038957 12.024837 9.401065 8.610642 8.532212 28 C 6.743393 12.236912 9.259631 9.102870 9.041419 29 C 6.300850 11.308613 8.062544 8.381100 8.347933 30 C 4.997368 10.053683 6.860066 7.001914 6.985355 31 C 8.165468 13.545698 10.504690 10.525857 10.456588 32 H 8.270154 5.376222 5.223940 5.589577 6.057057 33 H 5.028969 5.671876 5.465386 2.679981 3.333111 34 H 4.751456 2.554159 4.517371 2.435495 1.977629 35 H 8.056517 2.576472 4.533487 6.083397 5.788002 36 H 3.748070 6.102321 2.178626 3.367588 3.651360 37 H 2.408643 9.184611 7.625524 5.178841 5.085922 38 H 4.370199 10.875530 8.763536 7.111133 7.026829 39 H 6.720705 12.874350 10.421992 9.388388 9.293466 40 H 7.134543 11.669055 8.200336 9.014009 8.992978 41 H 4.953860 9.390008 5.926006 6.578299 6.593445 42 H 4.884832 6.213998 2.329873 3.293156 4.059179 43 H 3.906531 6.636973 3.885402 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018024 0.000000 10 N 15.521751 14.280856 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940551 15.438461 12 C 1.317736 2.204868 1.344037 6.784538 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096165 14 C 4.258228 3.349585 2.454890 3.765957 11.340364 15 C 4.258948 3.189546 2.854631 4.635385 12.032425 16 C 4.138219 3.715475 3.436216 5.577533 12.896533 17 C 4.756826 4.279633 4.388954 6.618373 13.692396 18 C 5.456785 4.463527 4.868057 6.858613 13.672683 19 C 5.526209 4.016474 4.465337 6.150832 12.900654 20 C 4.936106 3.326334 3.467303 5.038282 12.098106 21 C 5.697712 4.544260 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877945 23 C 8.456064 7.936223 6.810154 2.298175 7.751984 24 C 8.845826 7.970930 6.994211 1.333311 6.837731 25 C 10.265728 9.271690 8.355290 2.431163 5.370377 26 C 11.274045 10.441429 9.441307 3.705029 4.818494 27 C 12.588206 11.656603 10.705355 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119279 10.814868 10.088680 4.204647 3.500544 30 C 10.751459 9.498117 8.740248 2.823605 4.818385 31 C 14.380224 13.175635 12.379696 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865272 16.319555 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986429 4.119107 3.586370 5.783672 13.121948 35 H 6.248046 5.345282 5.864589 7.790658 14.360287 36 H 6.181293 4.672949 4.143771 2.546076 9.701581 37 H 9.189529 8.840610 7.659211 3.329790 7.685725 38 H 11.133182 10.508571 9.417416 4.060037 5.615702 39 H 13.393061 12.563411 11.562081 5.803321 3.480411 40 H 12.605089 11.152341 10.535765 4.841765 3.482130 41 H 10.143411 8.745973 8.096405 2.462837 5.634429 42 H 4.202028 2.490224 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615472 11.876837 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248660 3.198195 1.546113 0.000000 15 C 3.982364 3.592223 2.540391 1.555852 0.000000 16 C 4.080818 3.709572 3.552750 2.554652 1.394138 17 C 4.484054 4.662723 4.679594 3.816507 2.384691 18 C 4.846527 5.426308 5.059813 4.341660 2.786182 19 C 4.737693 5.332206 4.409653 3.853986 2.430857 20 C 4.279154 4.463321 3.140738 2.575024 1.390570 21 C 5.591889 4.604312 2.498565 1.472145 2.424084 22 C 6.771822 5.505276 3.566559 2.556361 3.606769 23 C 8.790178 7.191602 5.612900 4.708323 5.823910 24 C 8.970257 7.611195 5.671968 4.773422 5.745358 25 C 10.326426 9.036628 6.992258 6.141007 7.019365 26 C 11.445210 10.012333 8.103772 7.268105 8.220371 27 C 12.703488 11.332621 9.339133 8.525806 9.414747 28 C 12.949469 11.760815 9.600887 8.809953 9.569110 29 C 11.978219 10.949329 8.689278 7.912454 8.565511 30 C 10.639357 9.579439 7.350092 6.542337 7.237999 31 C 14.319131 13.168328 10.973047 10.203268 10.921858 32 H 1.077315 3.125852 4.441174 5.198657 4.726547 33 H 3.142787 1.075936 2.841079 3.309877 3.996330 34 H 4.281576 3.495617 3.790399 2.785577 2.174601 35 H 5.599844 6.360384 6.128565 5.423402 3.867578 36 H 5.842386 5.198221 2.903997 2.186729 2.666009 37 H 9.629013 7.919353 6.519945 5.651815 6.783945 38 H 11.431129 9.853885 8.140459 7.309862 8.352760 39 H 13.577052 12.121182 10.214471 9.408614 10.341075 40 H 12.355940 11.481627 9.144071 8.407535 8.939550 41 H 9.922697 9.027026 6.720287 5.935699 6.508196 42 H 3.739323 3.331389 1.083232 2.175969 2.844363 43 H 4.120012 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810918 2.398161 1.384317 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080713 5.486730 4.280967 23 C 6.428913 7.626269 8.221032 7.785530 6.640196 24 C 6.542751 7.631297 7.995675 7.390479 6.288650 25 C 7.847283 8.848318 9.094609 8.426526 7.403399 26 C 8.958386 9.997047 10.337700 9.740038 8.707117 27 C 10.182799 11.159418 11.410340 10.767144 9.791417 28 C 10.424249 11.299722 11.381131 10.642138 9.749592 29 C 9.493084 10.303405 10.270045 9.458860 8.609903 30 C 8.170638 9.037064 9.070508 8.278985 7.361043 31 C 11.782934 12.611088 12.632079 11.872381 11.032875 32 H 4.727765 4.846386 5.039525 5.006935 4.811616 33 H 4.037212 5.143717 6.065609 6.028272 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285112 8.489995 9.163084 8.797472 7.665739 38 H 8.994278 10.101230 10.579228 10.071972 8.995321 39 H 11.057573 12.058808 12.370298 11.770213 10.782706 40 H 9.912294 10.625182 10.452790 9.575845 8.819582 41 H 7.512291 8.309423 8.229412 7.363744 6.486490 42 H 4.061178 5.005281 5.089753 4.185941 2.943366 43 H 4.396195 5.619845 6.097862 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393649 3.765477 2.413333 28 C 7.394817 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502223 7.732787 9.810813 9.939996 11.273083 33 H 4.633599 5.291898 6.671381 7.268036 8.717072 34 H 3.878305 4.599228 6.239537 6.582542 7.949914 35 H 6.009767 7.078486 9.169518 8.913331 9.953589 36 H 1.080693 2.083367 4.442459 3.854991 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184340 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856325 5.044686 4.638597 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465494 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866301 6.052687 5.870759 7.065932 43 H 2.813536 3.527632 5.234275 5.434527 6.756263 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857840 12.840424 11.518120 33 H 9.579749 10.930219 11.475745 10.773867 9.402843 34 H 8.945687 10.224717 10.606031 9.788262 8.446694 35 H 11.192924 12.221553 12.140964 11.013369 9.866776 36 H 6.234944 7.305254 7.293861 6.206356 4.909525 37 H 2.874581 4.204880 5.250229 5.291625 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261390 9.411283 9.524869 8.513828 7.228510 43 H 7.754805 9.008810 9.374902 8.573770 7.248287 31 32 33 34 35 31 C 0.000000 32 H 15.211608 0.000000 33 H 12.895364 4.154506 0.000000 34 H 11.991136 5.008491 3.572952 0.000000 35 H 13.349797 5.625625 7.021494 4.248786 0.000000 36 H 8.610133 6.652797 5.402064 4.511676 5.827902 37 H 6.580290 10.667146 7.293934 6.987285 10.096641 38 H 4.566941 12.445132 9.316399 8.852781 11.461469 39 H 2.665372 14.559100 11.653155 11.031335 13.182645 40 H 2.667078 13.164623 11.393570 10.307132 11.139343 41 H 4.583048 10.753899 8.960855 7.902098 9.012148 42 H 10.848028 4.578868 3.826707 4.525870 6.123332 43 H 10.750987 5.144650 2.779337 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585879 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530721 6.313258 4.945996 4.292119 0.000000 41 H 4.103816 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021406 8.426985 10.338628 8.855895 43 H 3.372204 6.053384 7.702950 9.823563 9.109524 41 42 43 41 H 0.000000 42 H 6.496442 0.000000 43 H 6.741100 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0978210003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0626289492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3108 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2698 1703. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001091 -0.000000309 -0.000000459 2 9 -0.000001804 0.000002690 0.000000683 3 9 0.000000958 0.000000070 0.000000473 4 8 -0.000001565 0.000000054 -0.000000594 5 1 -0.000001657 0.000000649 -0.000000312 6 7 -0.000002471 -0.000000433 -0.000001088 7 7 -0.000000968 -0.000000604 -0.000000779 8 7 -0.000001164 -0.000000689 -0.000000805 9 7 0.000000710 -0.000000376 -0.000000013 10 7 0.000003705 -0.000000749 0.000001079 11 6 -0.000001700 -0.000000151 -0.000000790 12 6 -0.000002213 -0.000000590 -0.000001235 13 6 -0.000000798 -0.000000881 -0.000000786 14 6 -0.000000682 0.000000021 -0.000000227 15 6 -0.000000530 0.000000659 0.000000226 16 6 -0.000001251 0.000001420 0.000000178 17 6 -0.000001188 0.000001969 0.000000523 18 6 -0.000000344 0.000001998 0.000000990 19 6 0.000000391 0.000001569 0.000000861 20 6 0.000000091 0.000000534 0.000000284 21 6 -0.000000007 -0.000000224 -0.000000135 22 6 -0.000000141 -0.000000030 -0.000000029 23 6 -0.000000409 -0.000000326 -0.000000514 24 6 0.000000423 -0.000000373 0.000000084 25 6 0.000001097 -0.000000446 0.000000207 26 6 0.000000948 -0.000000609 -0.000000001 27 6 0.000001556 -0.000000611 0.000000337 28 6 0.000002476 -0.000000639 0.000000656 29 6 0.000002683 -0.000000455 0.000000812 30 6 0.000002003 -0.000000425 0.000000570 31 6 0.000003139 -0.000000714 0.000000885 32 1 -0.000001677 -0.000000214 -0.000000781 33 1 -0.000002536 -0.000000623 -0.000001308 34 1 -0.000001923 0.000001411 0.000000006 35 1 -0.000000270 0.000002598 0.000001237 36 1 0.000000682 -0.000000192 0.000000159 37 1 -0.000000808 -0.000000422 -0.000000544 38 1 0.000000245 -0.000000629 -0.000000215 39 1 0.000001432 -0.000000772 0.000000161 40 1 0.000003348 -0.000000441 0.000001096 41 1 0.000002159 -0.000000297 0.000000702 42 1 0.000000014 -0.000001066 -0.000000555 43 1 -0.000000862 -0.000001354 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000032 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= 4.55D-13 DEPred=-7.64D-12 R=-5.95D-02 Trust test=-5.95D-02 RLast= 9.98D-05 DXMaxT set to 7.69D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00332 0.00515 0.00616 0.01074 Eigenvalues --- 0.01167 0.01358 0.01514 0.01615 0.01839 Eigenvalues --- 0.01866 0.01886 0.01926 0.02081 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02198 0.02223 Eigenvalues --- 0.02225 0.02233 0.02253 0.02255 0.02260 Eigenvalues --- 0.02291 0.02368 0.02477 0.02491 0.02502 Eigenvalues --- 0.02624 0.03600 0.04637 0.05319 0.05499 Eigenvalues --- 0.05705 0.06277 0.06437 0.07138 0.07405 Eigenvalues --- 0.07941 0.08348 0.09187 0.12026 0.12766 Eigenvalues --- 0.15162 0.15753 0.15915 0.15967 0.15987 Eigenvalues --- 0.16002 0.16007 0.16010 0.16048 0.16092 Eigenvalues --- 0.16118 0.16507 0.19821 0.22010 0.22233 Eigenvalues --- 0.22961 0.23005 0.23307 0.23626 0.23806 Eigenvalues --- 0.23881 0.24225 0.24406 0.24887 0.25015 Eigenvalues --- 0.25062 0.25524 0.25706 0.25851 0.26223 Eigenvalues --- 0.28342 0.28556 0.32923 0.33884 0.34806 Eigenvalues --- 0.34904 0.35374 0.35513 0.35780 0.35828 Eigenvalues --- 0.35876 0.35916 0.35953 0.36082 0.36225 Eigenvalues --- 0.36320 0.36459 0.36855 0.38206 0.40495 Eigenvalues --- 0.41148 0.41450 0.42049 0.42351 0.42964 Eigenvalues --- 0.43806 0.45405 0.45613 0.46222 0.46645 Eigenvalues --- 0.46999 0.47259 0.47407 0.48743 0.49652 Eigenvalues --- 0.50247 0.51999 0.52220 0.52518 0.53128 Eigenvalues --- 0.54190 0.54776 0.56012 0.56630 0.57561 Eigenvalues --- 0.60858 0.67359 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.26147129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00020187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 -0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 -0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 -0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 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2.04279 A45 2.01399 -0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 -0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 -0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 -0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 -0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00321 D9 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11299 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44120 -0.00000 0.00000 -0.00001 -0.00001 -2.44121 D23 -1.24447 0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83853 D26 0.00799 -0.00000 0.00000 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D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05201 0.00000 0.00000 -0.00000 -0.00000 3.05201 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03857 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 -0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08767 -0.00000 0.00000 -0.00006 -0.00006 -3.08773 D80 0.05498 -0.00000 0.00000 -0.00005 -0.00005 0.05493 D81 0.06435 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.679917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233660 5.343577 7.762207 2 9 0 -0.195017 7.364008 1.413519 3 9 0 2.992381 10.100954 4.849066 4 8 0 2.756191 5.899028 5.089615 5 1 0 1.812949 5.707969 5.018624 6 7 0 4.877356 6.224754 1.532649 7 7 0 4.821736 8.232516 2.564227 8 7 0 4.703582 7.230626 3.463407 9 7 0 1.900899 7.716474 8.766763 10 7 0 -0.131972 9.170412 15.925515 11 6 0 4.926990 7.576966 1.426759 12 6 0 4.727079 6.045709 2.829486 13 6 0 4.438121 7.513940 4.849065 14 6 0 2.942632 7.292082 5.172723 15 6 0 2.057946 8.056949 4.146573 16 6 0 1.276795 7.345973 3.236663 17 6 0 0.554166 8.056420 2.295791 18 6 0 0.536879 9.448106 2.272047 19 6 0 1.343631 10.154679 3.147398 20 6 0 2.096031 9.442709 4.037463 21 6 0 2.588081 7.820708 6.500149 22 6 0 2.231512 7.104677 7.621023 23 6 0 1.795020 5.502430 9.373729 24 6 0 1.660200 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082902 6.438472 12.146829 27 6 0 0.720022 6.909325 13.394822 28 6 0 0.548805 8.281884 13.593244 29 6 0 0.744194 9.176241 12.536398 30 6 0 1.106497 8.695374 11.293305 31 6 0 0.173180 8.772200 14.880764 32 1 0 5.050792 8.091611 0.488451 33 1 0 4.635409 5.108570 3.350066 34 1 0 1.258711 6.267347 3.204535 35 1 0 -0.149994 9.934332 1.585598 36 1 0 2.596421 8.894750 6.619574 37 1 0 1.645811 4.628382 9.985827 38 1 0 1.215721 5.375034 12.012086 39 1 0 0.570157 6.222229 14.214231 40 1 0 0.610991 10.236210 12.694832 41 1 0 1.259185 9.376219 10.469406 42 1 0 4.716443 8.544597 5.032574 43 1 0 5.024283 6.850043 5.480970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091295 0.000000 3 F 5.629804 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799470 4.446479 4.551717 0.965013 0.000000 6 N 6.824441 5.200102 5.438445 4.154208 4.670084 7 N 6.485608 5.219794 3.472476 4.011137 4.631436 8 N 5.304823 5.311884 3.617602 2.865316 3.618417 9 N 2.598173 7.654234 4.714385 4.189994 4.253278 10 N 9.320970 14.624127 11.546220 11.681617 11.607390 11 C 7.237400 5.126450 4.671768 4.576501 5.108023 12 C 5.571523 5.288658 4.851071 3.002348 3.660403 13 C 4.249297 5.769873 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827896 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040410 2.343163 3.623949 2.777713 2.479093 17 C 6.329449 1.348745 4.079734 4.160373 3.809669 18 C 7.061734 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847161 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844127 2.389711 2.694329 22 C 1.766752 6.669963 4.152149 2.852527 2.983030 23 C 1.677689 8.413719 6.561453 4.408489 4.359989 24 C 2.557174 8.555159 6.030661 4.879780 4.868266 25 C 3.983348 9.782103 7.037237 6.335983 6.299526 26 C 4.663469 10.848670 8.385536 7.272906 7.202632 27 C 6.038958 12.024794 9.401067 8.610642 8.532200 28 C 6.743395 12.236889 9.259628 9.102871 9.041416 29 C 6.300851 11.308614 8.062538 8.381100 8.347939 30 C 4.997369 10.053688 6.860060 7.001915 6.985362 31 C 8.165469 13.545673 10.504687 10.525857 10.456584 32 H 8.270155 5.376213 5.223934 5.589573 6.057049 33 H 5.028978 5.671881 5.465386 2.679984 3.333114 34 H 4.751448 2.554159 4.517372 2.435494 1.977625 35 H 8.056509 2.576471 4.533488 6.083397 5.788000 36 H 3.748071 6.102320 2.178626 3.367588 3.651361 37 H 2.408642 9.184594 7.625524 5.178840 5.085917 38 H 4.370201 10.875469 8.763543 7.111134 7.026808 39 H 6.720706 12.874292 10.421996 9.388388 9.293449 40 H 7.134543 11.669071 8.200326 9.014009 8.992988 41 H 4.953860 9.390037 5.925996 6.578301 6.593462 42 H 4.884838 6.214000 2.329873 3.293156 4.059179 43 H 3.906541 6.636973 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963475 6.875249 6.018028 0.000000 10 N 15.521755 14.280858 13.507386 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940551 15.438462 12 C 1.317735 2.204868 1.344037 6.784542 14.313634 13 C 3.585184 2.425695 1.439022 4.671924 12.096173 14 C 4.258226 3.349582 2.454890 3.765958 11.340363 15 C 4.258945 3.189542 2.854631 4.635380 12.032415 16 C 4.138216 3.715472 3.436217 5.577525 12.896518 17 C 4.756822 4.279628 4.388954 6.618363 13.692375 18 C 5.456780 4.463522 4.868057 6.858604 13.672661 19 C 5.526205 4.016468 4.465336 6.150825 12.900638 20 C 4.936102 3.326328 3.467301 5.038278 12.098096 21 C 5.697711 4.544259 3.747712 2.370785 9.902419 22 C 6.696496 5.792450 4.838674 1.340268 8.877944 23 C 8.456068 7.936227 6.810161 2.298174 7.751986 24 C 8.845829 7.970933 6.994217 1.333311 6.837732 25 C 10.265732 9.271693 8.355297 2.431163 5.370377 26 C 11.274058 10.441443 9.441326 3.705030 4.818494 27 C 12.588218 11.656616 10.705372 4.844057 3.498974 28 C 12.977908 11.827916 10.999132 5.044082 2.586973 29 C 12.119274 10.814859 10.088674 4.204645 3.500544 30 C 10.751454 9.498108 8.740241 2.823603 4.818385 31 C 14.380227 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604492 14.048786 34 H 3.986428 4.119105 3.586371 5.783663 13.121933 35 H 6.248041 5.345277 5.864588 7.790647 14.360261 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189533 8.840613 7.659217 3.329790 7.685730 38 H 11.133202 10.508596 9.417446 4.060040 5.615701 39 H 13.393077 12.563431 11.562106 5.803323 3.480411 40 H 12.605078 11.152324 10.535751 4.841762 3.482130 41 H 10.143398 8.745953 8.096386 2.462833 5.634430 42 H 4.202029 2.490225 2.046698 4.749446 11.939637 43 H 4.000227 3.234138 2.078040 4.615481 11.876852 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198196 1.546113 0.000000 15 C 3.982359 3.592224 2.540391 1.555852 0.000000 16 C 4.080813 3.709573 3.552751 2.554652 1.394138 17 C 4.484048 4.662723 4.679594 3.816507 2.384690 18 C 4.846519 5.426307 5.059813 4.341660 2.786182 19 C 4.737685 5.332206 4.409653 3.853986 2.430857 20 C 4.279147 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604313 2.498567 1.472145 2.424082 22 C 6.771822 5.505279 3.566564 2.556362 3.606765 23 C 8.790180 7.191609 5.612908 4.708324 5.823904 24 C 8.970259 7.611202 5.671976 4.773423 5.745352 25 C 10.326427 9.036635 6.992266 6.141008 7.019358 26 C 11.445221 10.012351 8.103795 7.268108 8.220357 27 C 12.703498 11.332637 9.339154 8.525808 9.414733 28 C 12.949470 11.760822 9.600895 8.809953 9.569101 29 C 11.978212 10.949327 8.689272 7.912452 8.565508 30 C 10.639349 9.579435 7.350084 6.542335 7.237999 31 C 14.319132 13.168335 10.973055 10.203267 10.921849 32 H 1.077315 3.125852 4.441174 5.198653 4.726540 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281572 3.495620 3.790399 2.785577 2.174601 35 H 5.599836 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198221 2.903997 2.186729 2.666008 37 H 9.629015 7.919359 6.519952 5.651815 6.783939 38 H 11.431149 9.853912 8.140495 7.309868 8.352743 39 H 13.577068 12.121204 10.214500 9.408618 10.341057 40 H 12.355926 11.481617 9.144055 8.407530 8.939552 41 H 9.922680 9.027013 6.720264 5.935695 6.508204 42 H 3.739324 3.331389 1.083232 2.175969 2.844364 43 H 4.120013 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676430 4.973199 4.270482 2.989620 22 C 4.493587 5.663692 6.080706 5.486726 4.280964 23 C 6.428902 7.626256 8.221020 7.785523 6.640191 24 C 6.542740 7.631284 7.995662 7.390470 6.288645 25 C 7.847271 8.848303 9.094594 8.426516 7.403393 26 C 8.958360 9.997013 10.337667 9.740016 8.707105 27 C 10.182773 11.159383 11.410306 10.767122 9.791405 28 C 10.424234 11.299703 11.381112 10.642124 9.749583 29 C 9.493083 10.303405 10.270044 9.458858 8.609900 30 C 8.170641 9.037068 9.070511 8.278986 7.361042 31 C 11.782919 12.611068 12.632058 11.872366 11.032866 32 H 4.727758 4.846376 5.039514 5.006924 4.811607 33 H 4.037217 5.143721 6.065612 6.028275 5.070081 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900373 2.686624 37 H 7.285101 8.489982 9.163072 8.797465 7.665734 38 H 8.994241 10.101182 10.579183 10.071944 8.995306 39 H 11.057538 12.058762 12.370253 11.770184 10.782690 40 H 9.912302 10.625195 10.452802 9.575850 8.819582 41 H 7.512309 8.309447 8.229435 7.363758 6.486496 42 H 4.061179 5.005282 5.089754 4.185942 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455516 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502219 7.732785 9.810814 9.939996 11.273083 33 H 4.633602 5.291904 6.671390 7.268045 8.717082 34 H 3.878303 4.599221 6.239526 6.582531 7.949902 35 H 6.009764 7.078479 9.169504 8.913316 9.953571 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704209 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936687 6.178683 5.902569 4.610848 3.394545 41 H 4.465488 3.770756 4.061264 2.659502 2.142519 42 H 2.684719 3.866306 6.052695 5.870767 7.065941 43 H 2.813538 3.527639 5.234288 5.434540 6.756277 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398204 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425570 13.664838 13.857838 12.840415 11.518111 33 H 9.579769 10.930238 11.475755 10.773867 9.402842 34 H 8.945659 10.224690 10.606017 9.788262 8.446697 35 H 11.192884 12.221512 12.140941 11.013369 9.866780 36 H 6.234948 7.305256 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291630 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261416 9.411306 9.524877 8.513819 7.228499 43 H 7.754841 9.008842 9.374917 8.573764 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895374 4.154506 0.000000 34 H 11.991122 5.008486 3.572959 0.000000 35 H 13.349772 5.625613 7.021496 4.248786 0.000000 36 H 8.610132 6.652792 5.402066 4.511675 5.827901 37 H 6.580295 10.667146 7.293943 6.987273 10.096626 38 H 4.566940 12.445149 9.316429 8.852741 11.461414 39 H 2.665372 14.559112 11.653180 11.031299 13.182591 40 H 2.667078 13.164607 11.393564 10.307142 11.139358 41 H 4.583047 10.753882 8.960844 7.902117 9.012176 42 H 10.848036 4.578869 3.826707 4.525871 6.123333 43 H 10.751001 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585887 2.201861 0.000000 39 H 8.302225 4.645082 2.446209 0.000000 40 H 6.530713 6.313264 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944303 2.472299 42 H 2.671267 7.021413 8.427026 10.338661 8.855873 43 H 3.372204 6.053395 7.703004 9.823607 9.109505 41 42 43 41 H 0.000000 42 H 6.496412 0.000000 43 H 6.741070 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355667 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981736088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629815506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000053 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2484 1704. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000138 -0.000000577 2 9 -0.000001834 0.000002650 0.000000589 3 9 0.000000686 -0.000000204 0.000000177 4 8 -0.000001543 0.000000002 -0.000000569 5 1 -0.000001665 0.000000687 -0.000000296 6 7 -0.000002291 -0.000000372 -0.000001217 7 7 -0.000001015 -0.000000571 -0.000000757 8 7 -0.000001090 -0.000000814 -0.000000916 9 7 0.000000706 -0.000000240 -0.000000123 10 7 0.000003714 -0.000000721 0.000001158 11 6 -0.000001752 -0.000000199 -0.000000842 12 6 -0.000002381 -0.000000522 -0.000001021 13 6 -0.000000781 -0.000000822 -0.000000576 14 6 -0.000000873 -0.000000057 -0.000000002 15 6 -0.000000503 0.000000916 0.000000124 16 6 -0.000001235 0.000001407 0.000000187 17 6 -0.000001217 0.000002055 0.000000597 18 6 -0.000000330 0.000001942 0.000000904 19 6 0.000000471 0.000001375 0.000000995 20 6 0.000000390 0.000000780 0.000000613 21 6 0.000000068 -0.000000266 -0.000000316 22 6 0.000000015 -0.000000134 -0.000000159 23 6 -0.000000445 -0.000000403 -0.000000494 24 6 0.000000305 -0.000000408 0.000000305 25 6 0.000001165 -0.000000382 0.000000164 26 6 0.000000939 -0.000000600 0.000000068 27 6 0.000001583 -0.000000360 0.000000374 28 6 0.000002474 -0.000000610 0.000000697 29 6 0.000002582 -0.000000607 0.000001022 30 6 0.000001981 -0.000000433 0.000000601 31 6 0.000003191 -0.000000834 0.000000534 32 1 -0.000001653 -0.000000222 -0.000000797 33 1 -0.000002574 -0.000000625 -0.000001322 34 1 -0.000001959 0.000001385 -0.000000034 35 1 -0.000000312 0.000002643 0.000001210 36 1 0.000000681 -0.000000205 0.000000191 37 1 -0.000000813 -0.000000478 -0.000000474 38 1 0.000000308 -0.000000683 -0.000000250 39 1 0.000001478 -0.000000780 0.000000150 40 1 0.000003323 -0.000000475 0.000001060 41 1 0.000002118 -0.000000278 0.000000655 42 1 0.000000013 -0.000001045 -0.000000570 43 1 -0.000000834 -0.000001351 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000077 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -5.46D-12 DEPred=-7.68D-12 R= 7.11D-01 Trust test= 7.11D-01 RLast= 1.12D-04 DXMaxT set to 7.69D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00114 0.00373 0.00531 0.00612 0.01015 Eigenvalues --- 0.01172 0.01351 0.01501 0.01616 0.01821 Eigenvalues --- 0.01840 0.01873 0.01972 0.02069 0.02118 Eigenvalues --- 0.02124 0.02146 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02228 0.02251 0.02255 0.02264 Eigenvalues --- 0.02280 0.02368 0.02481 0.02487 0.02502 Eigenvalues --- 0.02628 0.03586 0.04629 0.05338 0.05474 Eigenvalues --- 0.05676 0.06300 0.06466 0.07127 0.07393 Eigenvalues --- 0.07963 0.08342 0.09172 0.11990 0.12751 Eigenvalues --- 0.14933 0.15745 0.15893 0.15965 0.15988 Eigenvalues --- 0.16004 0.16007 0.16009 0.16049 0.16091 Eigenvalues --- 0.16114 0.16523 0.19793 0.21939 0.22096 Eigenvalues --- 0.22938 0.23002 0.23233 0.23641 0.23798 Eigenvalues --- 0.23849 0.24235 0.24399 0.24872 0.25013 Eigenvalues --- 0.25091 0.25539 0.25654 0.25846 0.26191 Eigenvalues --- 0.28352 0.28553 0.32851 0.33806 0.34702 Eigenvalues --- 0.34906 0.35424 0.35510 0.35778 0.35838 Eigenvalues --- 0.35876 0.35913 0.35953 0.36083 0.36229 Eigenvalues --- 0.36332 0.36466 0.36821 0.38059 0.40511 Eigenvalues --- 0.40979 0.41377 0.42171 0.42359 0.42965 Eigenvalues --- 0.43780 0.45425 0.45658 0.46222 0.46676 Eigenvalues --- 0.46990 0.47254 0.47431 0.48794 0.49690 Eigenvalues --- 0.50194 0.51971 0.52287 0.52551 0.53110 Eigenvalues --- 0.54187 0.54834 0.56312 0.56656 0.57773 Eigenvalues --- 0.60749 0.67299 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.74472312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24197 0.75803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 -0.00000 0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 -0.00000 0.00000 -0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 -0.00000 0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 0.00000 2.49016 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 0.00000 2.48889 R11 2.53986 -0.00000 -0.00000 0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 -0.00000 0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 0.00000 -0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 -0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 -0.00000 0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63049 -0.00000 -0.00000 0.00000 -0.00000 2.63049 R28 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 0.00000 2.04221 R33 2.65161 0.00000 -0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 -0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 0.00000 2.64017 R37 2.64202 -0.00000 -0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 -0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 0.00000 2.04055 R42 2.64222 -0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 -0.00000 0.00000 -0.00000 1.90675 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 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D59 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 -0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 -0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 -0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 0.00000 0.08432 D65 0.08796 -0.00000 -0.00000 0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 -0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 -0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 -0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 -0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 -0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 -0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 -0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 -0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.778329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233643 5.343577 7.762204 2 9 0 -0.195007 7.364028 1.413502 3 9 0 2.992388 10.100953 4.849070 4 8 0 2.756175 5.899029 5.089612 5 1 0 1.812932 5.707975 5.018620 6 7 0 4.877358 6.224744 1.532656 7 7 0 4.821745 8.232505 2.564234 8 7 0 4.703580 7.230616 3.463413 9 7 0 1.900892 7.716474 8.766762 10 7 0 -0.131956 9.170409 15.925522 11 6 0 4.927002 7.576956 1.426766 12 6 0 4.727071 6.045700 2.829492 13 6 0 4.438115 7.513932 4.849070 14 6 0 2.942623 7.292081 5.172722 15 6 0 2.057946 8.056954 4.146568 16 6 0 1.276796 7.345983 3.236653 17 6 0 0.554175 8.056435 2.295779 18 6 0 0.536895 9.448121 2.272037 19 6 0 1.343646 10.154689 3.147394 20 6 0 2.096038 9.442714 4.037461 21 6 0 2.588071 7.820708 6.500148 22 6 0 2.231501 7.104678 7.621021 23 6 0 1.795008 5.502431 9.373727 24 6 0 1.660193 6.847715 9.749126 25 6 0 1.278620 7.323805 11.083903 26 6 0 1.082948 6.438475 12.146841 27 6 0 0.720073 6.909327 13.394836 28 6 0 0.548812 8.281882 13.593247 29 6 0 0.744152 9.176236 12.536391 30 6 0 1.106451 8.695370 11.293296 31 6 0 0.173192 8.772196 14.880770 32 1 0 5.050813 8.091600 0.488459 33 1 0 4.635392 5.108561 3.350071 34 1 0 1.258706 6.267357 3.204524 35 1 0 -0.149972 9.934352 1.585586 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645794 4.628383 9.985825 38 1 0 1.215806 5.375041 12.012106 39 1 0 0.570247 6.222233 14.214254 40 1 0 0.610915 10.236202 12.694817 41 1 0 1.259103 9.376212 10.469388 42 1 0 4.716441 8.544588 5.032580 43 1 0 5.024271 6.850032 5.480977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091303 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446482 4.551717 0.965013 0.000000 6 N 6.824438 5.200101 5.438448 4.154208 4.670086 7 N 6.485605 5.219793 3.472481 4.011138 4.631439 8 N 5.304819 5.311882 3.617604 2.865316 3.618418 9 N 2.598173 7.654244 4.714384 4.189994 4.253279 10 N 9.320969 14.624148 11.546221 11.681617 11.607392 11 C 7.237398 5.126450 4.671772 4.576502 5.108026 12 C 5.571518 5.288655 4.851072 3.002347 3.660403 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329456 1.348745 4.079734 4.160374 3.809671 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816188 2.844126 2.389711 2.694329 22 C 1.766752 6.669970 4.152148 2.852526 2.983031 23 C 1.677689 8.413732 6.561452 4.408488 4.359992 24 C 2.557174 8.555173 6.030660 4.879780 4.868268 25 C 3.983347 9.782119 7.037237 6.335983 6.299528 26 C 4.663469 10.848704 8.385533 7.272906 7.202641 27 C 6.038958 12.024828 9.401064 8.610642 8.532209 28 C 6.743394 12.236908 9.259629 9.102871 9.041418 29 C 6.300851 11.308615 8.062541 8.381100 8.347934 30 C 4.997368 10.053686 6.860064 7.001914 6.985356 31 C 8.165468 13.545694 10.504688 10.525857 10.456587 32 H 8.270154 5.376215 5.223939 5.589575 6.057054 33 H 5.028970 5.671877 5.465386 2.679981 3.333111 34 H 4.751454 2.554159 4.517371 2.435495 1.977629 35 H 8.056516 2.576471 4.533488 6.083397 5.788003 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408643 9.184608 7.625523 5.178840 5.085920 38 H 4.370200 10.875517 8.763537 7.111133 7.026824 39 H 6.720705 12.874338 10.421992 9.388388 9.293461 40 H 7.134543 11.669060 8.200333 9.014009 8.992980 41 H 4.953860 9.390016 5.926003 6.578299 6.593449 42 H 4.884834 6.213998 2.329873 3.293156 4.059179 43 H 3.906534 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280856 13.507381 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940551 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096167 14 C 4.258227 3.349584 2.454890 3.765957 11.340363 15 C 4.258946 3.189544 2.854631 4.635384 12.032423 16 C 4.138216 3.715472 3.436216 5.577532 12.896530 17 C 4.756823 4.279629 4.388953 6.618372 13.692392 18 C 5.456782 4.463524 4.868056 6.858611 13.672679 19 C 5.526207 4.016471 4.465336 6.150831 12.900650 20 C 4.936104 3.326332 3.467302 5.038281 12.098103 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877944 23 C 8.456064 7.936223 6.810155 2.298174 7.751985 24 C 8.845826 7.970931 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355292 2.431163 5.370376 26 C 11.274048 10.441432 9.441312 3.705029 4.818494 27 C 12.588208 11.656606 10.705359 4.844057 3.498974 28 C 12.977904 11.827914 10.999127 5.044082 2.586973 29 C 12.119277 10.814865 10.088678 4.204646 3.500544 30 C 10.751457 9.498115 8.740246 2.823605 4.818385 31 C 14.380224 13.175636 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865271 16.319554 33 H 2.146488 3.226655 2.126174 6.604487 14.048778 34 H 3.986427 4.119105 3.586369 5.783670 13.121945 35 H 6.248043 5.345279 5.864588 7.790656 14.360282 36 H 6.181292 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685727 38 H 11.133186 10.508577 9.417424 4.060038 5.615702 39 H 13.393064 12.563416 11.562087 5.803322 3.480411 40 H 12.605086 11.152337 10.535761 4.841764 3.482130 41 H 10.143408 8.745968 8.096400 2.462836 5.634429 42 H 4.202028 2.490225 2.046698 4.749442 11.939631 43 H 4.000227 3.234137 2.078040 4.615474 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248659 3.198195 1.546113 0.000000 15 C 3.982362 3.592223 2.540391 1.555852 0.000000 16 C 4.080814 3.709571 3.552750 2.554652 1.394138 17 C 4.484050 4.662721 4.679593 3.816507 2.384691 18 C 4.846523 5.426307 5.059813 4.341660 2.786182 19 C 4.737690 5.332206 4.409652 3.853986 2.430857 20 C 4.279151 4.463320 3.140738 2.575024 1.390570 21 C 5.591888 4.604312 2.498566 1.472145 2.424083 22 C 6.771822 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612902 4.708323 5.823908 24 C 8.970257 7.611196 5.671970 4.773422 5.745356 25 C 10.326426 9.036630 6.992260 6.141007 7.019364 26 C 11.445212 10.012337 8.103777 7.268105 8.220368 27 C 12.703490 11.332625 9.339138 8.525806 9.414744 28 C 12.949468 11.760816 9.600889 8.809953 9.569108 29 C 11.978217 10.949328 8.689276 7.912454 8.565510 30 C 10.639354 9.579437 7.350090 6.542336 7.237999 31 C 14.319131 13.168329 10.973049 10.203268 10.921856 32 H 1.077315 3.125852 4.441174 5.198656 4.726544 33 H 3.142787 1.075936 2.841079 3.309877 3.996331 34 H 4.281572 3.495617 3.790398 2.785577 2.174601 35 H 5.599840 6.360383 6.128564 5.423402 3.867578 36 H 5.842385 5.198221 2.903997 2.186729 2.666009 37 H 9.629013 7.919353 6.519947 5.651815 6.783943 38 H 11.431134 9.853891 8.140468 7.309864 8.352756 39 H 13.577056 12.121187 10.214478 9.408615 10.341071 40 H 12.355936 11.481624 9.144067 8.407533 8.939551 41 H 9.922692 9.027023 6.720282 5.935698 6.508198 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270483 2.989620 22 C 4.493592 5.663698 6.080712 5.486729 4.280966 23 C 6.428911 7.626267 8.221029 7.785529 6.640195 24 C 6.542749 7.631295 7.995673 7.390477 6.288649 25 C 7.847281 8.848316 9.094606 8.426524 7.403398 26 C 8.958381 9.997040 10.337693 9.740034 8.707115 27 C 10.182793 11.159410 11.410333 10.767139 9.791415 28 C 10.424246 11.299719 11.381127 10.642134 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037066 9.070510 8.278985 7.361043 31 C 11.782931 12.611084 12.632074 11.872378 11.032873 32 H 4.727761 4.846380 5.039519 5.006931 4.811613 33 H 4.037213 5.143718 6.065610 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489993 9.163081 8.797471 7.665738 38 H 8.994270 10.101220 10.579218 10.071966 8.995318 39 H 11.057565 12.058798 12.370288 11.770206 10.782702 40 H 9.912296 10.625186 10.452794 9.575846 8.819582 41 H 7.512296 8.309430 8.229418 7.363747 6.486492 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005090 4.716571 3.012203 2.499945 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810813 9.939996 11.273082 33 H 4.633599 5.291899 6.671382 7.268037 8.717074 34 H 3.878304 4.599227 6.239535 6.582540 7.949911 35 H 6.009766 7.078485 9.169515 8.913328 9.953585 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933580 38 H 6.184342 4.827515 2.704209 2.736298 2.159442 39 H 8.132292 6.856325 5.044687 4.638597 3.393280 40 H 6.936691 6.178685 5.902568 4.610848 3.394544 41 H 4.465492 3.770759 4.061263 2.659502 2.142519 42 H 2.684719 3.866303 6.052689 5.870761 7.065935 43 H 2.813537 3.527634 5.234278 5.434530 6.756267 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425564 13.664832 13.857839 12.840422 11.518117 33 H 9.579753 10.930223 11.475746 10.773866 9.402842 34 H 8.945681 10.224711 10.606028 9.788262 8.446695 35 H 11.192915 12.221544 12.140959 11.013370 9.866778 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874582 4.204881 5.250231 5.291627 4.305898 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261397 9.411289 9.524871 8.513826 7.228507 43 H 7.754814 9.008818 9.374906 8.573768 7.248285 31 32 33 34 35 31 C 0.000000 32 H 15.211608 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991133 5.008487 3.572954 0.000000 35 H 13.349792 5.625619 7.021494 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511676 5.827902 37 H 6.580291 10.667145 7.293935 6.987282 10.096638 38 H 4.566940 12.445136 9.316406 8.852772 11.461457 39 H 2.665372 14.559102 11.653160 11.031327 13.182633 40 H 2.667078 13.164619 11.393568 10.307135 11.139348 41 H 4.583047 10.753894 8.960851 7.902103 9.012156 42 H 10.848030 4.578869 3.826707 4.525870 6.123331 43 H 10.750990 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201863 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530719 6.313260 4.945996 4.292119 0.000000 41 H 4.103813 4.788032 4.288500 4.944303 2.472299 42 H 2.671268 7.021408 8.426995 10.338636 8.855889 43 H 3.372204 6.053386 7.702963 9.823573 9.109519 41 42 43 41 H 0.000000 42 H 6.496435 0.000000 43 H 6.741092 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0979895914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0627975351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000040 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3435 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3435 1156. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 6 cycles NFock= 6 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 -0.000001063 -0.000000275 -0.000000529 2 9 -0.000001802 0.000002695 0.000000684 3 9 0.000000893 0.000000006 0.000000363 4 8 -0.000001547 0.000000060 -0.000000581 5 1 -0.000001707 0.000000647 -0.000000325 6 7 -0.000002459 -0.000000386 -0.000001149 7 7 -0.000000960 -0.000000576 -0.000000706 8 7 -0.000001217 -0.000000693 -0.000000822 9 7 0.000000652 -0.000000305 0.000000049 10 7 0.000003710 -0.000000762 0.000001059 11 6 -0.000001702 -0.000000276 -0.000000823 12 6 -0.000002188 -0.000000550 -0.000001185 13 6 -0.000000716 -0.000000864 -0.000000737 14 6 -0.000000703 -0.000000018 -0.000000257 15 6 -0.000000558 0.000000694 0.000000149 16 6 -0.000001270 0.000001398 0.000000195 17 6 -0.000001167 0.000002029 0.000000586 18 6 -0.000000308 0.000002017 0.000000945 19 6 0.000000352 0.000001390 0.000000840 20 6 0.000000152 0.000000680 0.000000437 21 6 0.000000021 -0.000000190 -0.000000152 22 6 -0.000000081 -0.000000137 -0.000000044 23 6 -0.000000474 -0.000000347 -0.000000419 24 6 0.000000420 -0.000000383 0.000000030 25 6 0.000001137 -0.000000448 0.000000197 26 6 0.000000935 -0.000000593 0.000000037 27 6 0.000001588 -0.000000670 0.000000286 28 6 0.000002469 -0.000000629 0.000000641 29 6 0.000002671 -0.000000465 0.000000788 30 6 0.000002006 -0.000000411 0.000000571 31 6 0.000003124 -0.000000668 0.000000957 32 1 -0.000001674 -0.000000211 -0.000000778 33 1 -0.000002547 -0.000000626 -0.000001331 34 1 -0.000001924 0.000001401 -0.000000022 35 1 -0.000000257 0.000002609 0.000001261 36 1 0.000000680 -0.000000173 0.000000173 37 1 -0.000000800 -0.000000415 -0.000000530 38 1 0.000000257 -0.000000638 -0.000000229 39 1 0.000001432 -0.000000776 0.000000174 40 1 0.000003343 -0.000000431 0.000001100 41 1 0.000002153 -0.000000299 0.000000699 42 1 -0.000000004 -0.000001057 -0.000000554 43 1 -0.000000866 -0.000001355 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003710 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000012 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 3.87D-11 DEPred=-2.78D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00101 0.00331 0.00509 0.00615 0.01045 Eigenvalues --- 0.01165 0.01351 0.01516 0.01615 0.01840 Eigenvalues --- 0.01866 0.01888 0.01926 0.02081 0.02118 Eigenvalues --- 0.02124 0.02180 0.02184 0.02188 0.02222 Eigenvalues --- 0.02224 0.02230 0.02252 0.02255 0.02261 Eigenvalues --- 0.02287 0.02367 0.02479 0.02491 0.02500 Eigenvalues --- 0.02631 0.03585 0.04637 0.05313 0.05506 Eigenvalues --- 0.05714 0.06305 0.06432 0.07151 0.07406 Eigenvalues --- 0.07940 0.08346 0.09182 0.11992 0.12756 Eigenvalues --- 0.14949 0.15749 0.15898 0.15969 0.15989 Eigenvalues --- 0.16003 0.16006 0.16012 0.16052 0.16096 Eigenvalues --- 0.16118 0.16529 0.19716 0.21983 0.22219 Eigenvalues --- 0.22962 0.23005 0.23186 0.23620 0.23786 Eigenvalues --- 0.23885 0.24257 0.24433 0.24889 0.25020 Eigenvalues --- 0.25081 0.25554 0.25646 0.25842 0.26208 Eigenvalues --- 0.28379 0.28602 0.32832 0.33830 0.34699 Eigenvalues --- 0.34910 0.35401 0.35520 0.35782 0.35834 Eigenvalues --- 0.35875 0.35910 0.35956 0.36091 0.36249 Eigenvalues --- 0.36327 0.36472 0.36811 0.38277 0.40531 Eigenvalues --- 0.41112 0.41490 0.42246 0.42365 0.42965 Eigenvalues --- 0.43822 0.45377 0.45666 0.46221 0.46658 Eigenvalues --- 0.47014 0.47255 0.47417 0.48829 0.49691 Eigenvalues --- 0.50152 0.52071 0.52239 0.52522 0.53166 Eigenvalues --- 0.54210 0.54847 0.56139 0.56739 0.57531 Eigenvalues --- 0.60613 0.67396 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.73913061D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88942 0.11058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 -0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 -0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 -0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 -0.00000 0.00000 -0.00000 2.49016 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 -0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 -0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 -0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92173 0.00000 -0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 0.00000 -0.00000 2.61314 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 -0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 -0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R33 2.65161 -0.00000 -0.00000 0.00000 -0.00000 2.65161 R34 2.03608 0.00000 -0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 0.00000 2.64202 R38 2.61225 0.00000 -0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 -0.00000 0.00000 2.64062 R41 2.04055 0.00000 -0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 -0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 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0.00000 3.13748 D5 -2.84919 0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 0.00000 -0.00000 0.00000 0.00000 0.00322 D9 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 0.00000 -0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 -0.00000 0.00000 0.00000 0.01602 D17 -3.12846 -0.00000 -0.00000 0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 -0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 -0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 -0.00000 -0.00000 -0.00000 1.75898 D21 -0.34861 -0.00000 -0.00000 -0.00000 -0.00000 -0.34861 D22 -2.44120 -0.00000 -0.00000 -0.00000 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-3.12343 D41 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 -0.00000 -0.00000 0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 -0.00000 0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 -0.00000 0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 -0.00000 0.00000 -0.00000 1.20591 D49 2.24317 -0.00000 -0.00000 0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 -0.00000 0.00000 -0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 -0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 -0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 -0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 -0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 0.00000 -0.00000 0.00000 0.00000 -3.01561 D58 0.07896 -0.00000 -0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 -0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 -0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 -0.00000 0.00000 0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 -0.00000 0.00000 0.00000 -0.03858 D68 3.05660 -0.00000 -0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 -0.00000 -0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 -0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11451 D73 -3.06511 -0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 -0.00000 -0.00000 -0.00000 -0.00000 -3.13282 D78 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D79 -3.08769 -0.00000 -0.00000 0.00000 -0.00000 -3.08769 D80 0.05497 -0.00000 -0.00000 0.00000 -0.00000 0.05496 D81 0.06434 -0.00000 -0.00000 -0.00000 -0.00000 0.06433 D82 -3.07619 -0.00000 -0.00000 -0.00000 -0.00000 -3.07620 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 -0.00000 0.00000 -0.00000 0.00776 D85 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D86 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D91 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.919740D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233645 5.343577 7.762204 2 9 0 -0.195007 7.364026 1.413503 3 9 0 2.992387 10.100953 4.849070 4 8 0 2.756177 5.899028 5.089613 5 1 0 1.812933 5.707974 5.018620 6 7 0 4.877357 6.224745 1.532655 7 7 0 4.821744 8.232507 2.564233 8 7 0 4.703580 7.230617 3.463413 9 7 0 1.900893 7.716474 8.766762 10 7 0 -0.131958 9.170409 15.925521 11 6 0 4.926999 7.576957 1.426765 12 6 0 4.727072 6.045701 2.829491 13 6 0 4.438115 7.513933 4.849069 14 6 0 2.942624 7.292081 5.172723 15 6 0 2.057946 8.056953 4.146569 16 6 0 1.276796 7.345982 3.236654 17 6 0 0.554174 8.056434 2.295780 18 6 0 0.536894 9.448119 2.272038 19 6 0 1.343645 10.154688 3.147394 20 6 0 2.096037 9.442713 4.037461 21 6 0 2.588072 7.820708 6.500148 22 6 0 2.231502 7.104678 7.621022 23 6 0 1.795009 5.502431 9.373727 24 6 0 1.660194 6.847715 9.749126 25 6 0 1.278620 7.323805 11.083903 26 6 0 1.082943 6.438475 12.146839 27 6 0 0.720067 6.909326 13.394834 28 6 0 0.548811 8.281882 13.593247 29 6 0 0.744156 9.176236 12.536392 30 6 0 1.106456 8.695370 11.293297 31 6 0 0.173191 8.772197 14.880769 32 1 0 5.050809 8.091601 0.488458 33 1 0 4.635394 5.108562 3.350071 34 1 0 1.258707 6.267356 3.204525 35 1 0 -0.149974 9.934349 1.585587 36 1 0 2.596415 8.894749 6.619573 37 1 0 1.645796 4.628382 9.985825 38 1 0 1.215797 5.375040 12.012103 39 1 0 0.570237 6.222233 14.214252 40 1 0 0.610923 10.236203 12.694819 41 1 0 1.259112 9.376213 10.469390 42 1 0 4.716441 8.544589 5.032580 43 1 0 5.024272 6.850033 5.480976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091303 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446482 4.551717 0.965013 0.000000 6 N 6.824438 5.200100 5.438447 4.154208 4.670086 7 N 6.485605 5.219792 3.472480 4.011138 4.631438 8 N 5.304819 5.311882 3.617604 2.865316 3.618418 9 N 2.598173 7.654243 4.714384 4.189994 4.253278 10 N 9.320969 14.624147 11.546221 11.681617 11.607392 11 C 7.237398 5.126448 4.671771 4.576501 5.108026 12 C 5.571518 5.288654 4.851072 3.002347 3.660403 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329456 1.348745 4.079734 4.160374 3.809671 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816188 2.844126 2.389711 2.694328 22 C 1.766752 6.669970 4.152148 2.852526 2.983031 23 C 1.677689 8.413731 6.561452 4.408488 4.359991 24 C 2.557174 8.555172 6.030660 4.879780 4.868267 25 C 3.983347 9.782118 7.037237 6.335983 6.299528 26 C 4.663469 10.848701 8.385533 7.272906 7.202640 27 C 6.038958 12.024825 9.401065 8.610642 8.532207 28 C 6.743394 12.236907 9.259629 9.102871 9.041417 29 C 6.300851 11.308616 8.062541 8.381100 8.347934 30 C 4.997368 10.053687 6.860063 7.001914 6.985357 31 C 8.165468 13.545692 10.504688 10.525857 10.456586 32 H 8.270154 5.376213 5.223938 5.589574 6.057053 33 H 5.028971 5.671877 5.465386 2.679981 3.333112 34 H 4.751454 2.554159 4.517371 2.435495 1.977629 35 H 8.056515 2.576471 4.533488 6.083397 5.788003 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408643 9.184607 7.625523 5.178840 5.085919 38 H 4.370200 10.875512 8.763537 7.111133 7.026822 39 H 6.720705 12.874333 10.421992 9.388388 9.293460 40 H 7.134543 11.669062 8.200332 9.014009 8.992981 41 H 4.953860 9.390019 5.926002 6.578300 6.593450 42 H 4.884834 6.213998 2.329873 3.293156 4.059179 43 H 3.906534 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521752 14.280856 13.507382 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940551 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313629 13 C 3.585184 2.425695 1.439022 4.671920 12.096167 14 C 4.258227 3.349584 2.454890 3.765957 11.340363 15 C 4.258945 3.189543 2.854630 4.635383 12.032422 16 C 4.138215 3.715472 3.436216 5.577531 12.896529 17 C 4.756822 4.279628 4.388953 6.618371 13.692391 18 C 5.456781 4.463522 4.868056 6.858611 13.672677 19 C 5.526206 4.016470 4.465336 6.150830 12.900649 20 C 4.936103 3.326331 3.467302 5.038281 12.098103 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838672 1.340268 8.877944 23 C 8.456064 7.936224 6.810156 2.298174 7.751985 24 C 8.845826 7.970931 6.994213 1.333311 6.837731 25 C 10.265729 9.271690 8.355292 2.431163 5.370376 26 C 11.274049 10.441433 9.441313 3.705030 4.818494 27 C 12.588209 11.656607 10.705360 4.844057 3.498974 28 C 12.977905 11.827914 10.999127 5.044082 2.586973 29 C 12.119277 10.814865 10.088678 4.204646 3.500544 30 C 10.751457 9.498114 8.740245 2.823605 4.818385 31 C 14.380224 13.175636 12.379698 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604487 14.048779 34 H 3.986426 4.119104 3.586369 5.783669 13.121944 35 H 6.248042 5.345278 5.864588 7.790655 14.360280 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685727 38 H 11.133188 10.508579 9.417426 4.060038 5.615702 39 H 13.393065 12.563417 11.562089 5.803322 3.480411 40 H 12.605085 11.152335 10.535760 4.841764 3.482130 41 H 10.143406 8.745966 8.096398 2.462835 5.634429 42 H 4.202029 2.490225 2.046698 4.749443 11.939631 43 H 4.000227 3.234137 2.078040 4.615475 11.876842 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982361 3.592223 2.540391 1.555852 0.000000 16 C 4.080813 3.709571 3.552750 2.554652 1.394138 17 C 4.484048 4.662721 4.679593 3.816507 2.384691 18 C 4.846521 5.426306 5.059813 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771822 5.505276 3.566560 2.556361 3.606768 23 C 8.790178 7.191603 5.612903 4.708323 5.823908 24 C 8.970257 7.611197 5.671971 4.773422 5.745356 25 C 10.326426 9.036630 6.992261 6.141007 7.019363 26 C 11.445213 10.012338 8.103779 7.268106 8.220367 27 C 12.703491 11.332626 9.339140 8.525807 9.414743 28 C 12.949468 11.760817 9.600889 8.809953 9.569107 29 C 11.978216 10.949328 8.689275 7.912453 8.565510 30 C 10.639354 9.579437 7.350089 6.542336 7.237999 31 C 14.319131 13.168330 10.973049 10.203268 10.921856 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142787 1.075936 2.841078 3.309877 3.996331 34 H 4.281571 3.495616 3.790398 2.785577 2.174601 35 H 5.599838 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198221 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431135 9.853893 8.140470 7.309864 8.352755 39 H 13.577057 12.121189 10.214481 9.408615 10.341069 40 H 12.355935 11.481623 9.144066 8.407533 8.939551 41 H 9.922691 9.027022 6.720280 5.935698 6.508199 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270483 2.989620 22 C 4.493592 5.663697 6.080711 5.486729 4.280966 23 C 6.428910 7.626266 8.221028 7.785528 6.640194 24 C 6.542748 7.631294 7.995672 7.390476 6.288648 25 C 7.847280 8.848315 9.094605 8.426523 7.403397 26 C 8.958379 9.997037 10.337690 9.740032 8.707113 27 C 10.182791 11.159408 11.410330 10.767137 9.791413 28 C 10.424245 11.299717 11.381126 10.642133 9.749589 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170640 9.037066 9.070510 8.278985 7.361042 31 C 11.782930 12.611083 12.632073 11.872377 11.032872 32 H 4.727759 4.846378 5.039517 5.006929 4.811612 33 H 4.037213 5.143718 6.065610 6.028273 5.070080 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285109 8.489992 9.163081 8.797470 7.665738 38 H 8.994267 10.101216 10.579214 10.071964 8.995316 39 H 11.057562 12.058794 12.370284 11.770204 10.782700 40 H 9.912297 10.625188 10.452795 9.575847 8.819582 41 H 7.512298 8.309432 8.229420 7.363749 6.486492 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005090 4.716571 3.012203 2.499945 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092592 4.157119 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810813 9.939995 11.273082 33 H 4.633600 5.291899 6.671383 7.268038 8.717075 34 H 3.878304 4.599226 6.239534 6.582539 7.949911 35 H 6.009766 7.078485 9.169514 8.913327 9.953584 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933580 38 H 6.184342 4.827515 2.704209 2.736298 2.159442 39 H 8.132292 6.856325 5.044687 4.638597 3.393280 40 H 6.936691 6.178684 5.902568 4.610848 3.394544 41 H 4.465492 3.770758 4.061263 2.659502 2.142519 42 H 2.684719 3.866303 6.052689 5.870761 7.065935 43 H 2.813537 3.527634 5.234279 5.434532 6.756268 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425564 13.664833 13.857839 12.840421 11.518116 33 H 9.579755 10.930225 11.475747 10.773866 9.402842 34 H 8.945678 10.224708 10.606027 9.788263 8.446696 35 H 11.192912 12.221541 12.140958 11.013371 9.866779 36 H 6.234946 7.305255 7.293861 6.206354 4.909523 37 H 2.874582 4.204881 5.250231 5.291627 4.305898 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261399 9.411290 9.524872 8.513825 7.228506 43 H 7.754817 9.008820 9.374907 8.573768 7.248284 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895367 4.154507 0.000000 34 H 11.991132 5.008486 3.572954 0.000000 35 H 13.349791 5.625616 7.021494 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511675 5.827902 37 H 6.580292 10.667145 7.293936 6.987281 10.096637 38 H 4.566940 12.445137 9.316408 8.852768 11.461452 39 H 2.665372 14.559103 11.653162 11.031324 13.182628 40 H 2.667078 13.164617 11.393568 10.307136 11.139350 41 H 4.583047 10.753893 8.960850 7.902105 9.012159 42 H 10.848030 4.578869 3.826707 4.525870 6.123332 43 H 10.750991 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585882 2.201863 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530718 6.313260 4.945996 4.292119 0.000000 41 H 4.103813 4.788033 4.288500 4.944303 2.472299 42 H 2.671268 7.021408 8.426998 10.338639 8.855887 43 H 3.372204 6.053387 7.702968 9.823577 9.109518 41 42 43 41 H 0.000000 42 H 6.496432 0.000000 43 H 6.741090 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980499533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628578951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2425 2202. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 2 cycles NFock= 2 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 -0.000001081 -0.000000242 -0.000000482 2 9 -0.000001818 0.000002679 0.000000669 3 9 0.000000871 0.000000018 0.000000368 4 8 -0.000001561 0.000000064 -0.000000584 5 1 -0.000001689 0.000000646 -0.000000331 6 7 -0.000002456 -0.000000358 -0.000001146 7 7 -0.000000953 -0.000000547 -0.000000693 8 7 -0.000001243 -0.000000694 -0.000000848 9 7 0.000000666 -0.000000348 0.000000082 10 7 0.000003709 -0.000000763 0.000001056 11 6 -0.000001696 -0.000000326 -0.000000825 12 6 -0.000002180 -0.000000563 -0.000001178 13 6 -0.000000701 -0.000000857 -0.000000714 14 6 -0.000000737 0.000000001 -0.000000227 15 6 -0.000000539 0.000000630 0.000000179 16 6 -0.000001250 0.000001398 0.000000226 17 6 -0.000001172 0.000001976 0.000000578 18 6 -0.000000399 0.000001908 0.000000873 19 6 0.000000364 0.000001726 0.000000848 20 6 0.000000255 0.000000541 0.000000483 21 6 -0.000000006 -0.000000195 -0.000000068 22 6 -0.000000070 -0.000000133 -0.000000136 23 6 -0.000000452 -0.000000350 -0.000000449 24 6 0.000000433 -0.000000345 -0.000000019 25 6 0.000001126 -0.000000452 0.000000199 26 6 0.000000939 -0.000000582 0.000000032 27 6 0.000001600 -0.000000699 0.000000279 28 6 0.000002469 -0.000000627 0.000000637 29 6 0.000002671 -0.000000457 0.000000769 30 6 0.000002002 -0.000000427 0.000000570 31 6 0.000003123 -0.000000660 0.000000969 32 1 -0.000001675 -0.000000206 -0.000000770 33 1 -0.000002553 -0.000000628 -0.000001336 34 1 -0.000001923 0.000001406 -0.000000029 35 1 -0.000000255 0.000002627 0.000001249 36 1 0.000000684 -0.000000218 0.000000170 37 1 -0.000000800 -0.000000393 -0.000000546 38 1 0.000000263 -0.000000626 -0.000000220 39 1 0.000001440 -0.000000771 0.000000180 40 1 0.000003332 -0.000000430 0.000001102 41 1 0.000002142 -0.000000302 0.000000704 42 1 -0.000000008 -0.000001071 -0.000000563 43 1 -0.000000872 -0.000001351 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000028 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 Trust test= 0.00D+00 RLast= 9.65D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00344 0.00523 0.00618 0.01028 Eigenvalues --- 0.01170 0.01350 0.01514 0.01616 0.01839 Eigenvalues --- 0.01862 0.01877 0.01939 0.02079 0.02118 Eigenvalues --- 0.02124 0.02177 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02229 0.02251 0.02254 0.02261 Eigenvalues --- 0.02286 0.02368 0.02480 0.02488 0.02500 Eigenvalues --- 0.02634 0.03581 0.04629 0.05324 0.05497 Eigenvalues --- 0.05720 0.06318 0.06461 0.07155 0.07402 Eigenvalues --- 0.07938 0.08342 0.09179 0.11909 0.12741 Eigenvalues --- 0.14728 0.15737 0.15910 0.15964 0.15986 Eigenvalues --- 0.16003 0.16006 0.16013 0.16056 0.16100 Eigenvalues --- 0.16125 0.16536 0.19808 0.21957 0.22173 Eigenvalues --- 0.22943 0.23011 0.23122 0.23642 0.23795 Eigenvalues --- 0.23884 0.24272 0.24447 0.24888 0.25020 Eigenvalues --- 0.25091 0.25564 0.25643 0.25841 0.26217 Eigenvalues --- 0.28377 0.28613 0.32812 0.33784 0.34709 Eigenvalues --- 0.34917 0.35445 0.35520 0.35788 0.35837 Eigenvalues --- 0.35875 0.35914 0.35957 0.36093 0.36262 Eigenvalues --- 0.36325 0.36472 0.36790 0.38326 0.40587 Eigenvalues --- 0.41155 0.41484 0.42114 0.42391 0.42965 Eigenvalues --- 0.43900 0.45386 0.45558 0.46215 0.46648 Eigenvalues --- 0.47023 0.47248 0.47405 0.48876 0.49764 Eigenvalues --- 0.50125 0.52011 0.52227 0.52526 0.53150 Eigenvalues --- 0.54184 0.54902 0.56198 0.56903 0.57538 Eigenvalues --- 0.60557 0.67384 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.13933530D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92192393D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 -0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13747 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34861 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44120 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 -0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D35 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12344 D41 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00000 0.00000 2.24318 D50 -0.88818 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03857 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11451 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06511 0.00000 0.00000 0.00000 0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08769 0.00000 0.00000 0.00002 0.00002 -3.08767 D80 0.05496 0.00000 0.00000 0.00002 0.00002 0.05499 D81 0.06433 0.00000 0.00000 0.00002 0.00002 0.06435 D82 -3.07620 0.00000 0.00000 0.00002 0.00002 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.617084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233635 5.343577 7.762203 2 9 0 -0.195001 7.364037 1.413493 3 9 0 2.992390 10.100953 4.849072 4 8 0 2.756168 5.899029 5.089611 5 1 0 1.812924 5.707978 5.018617 6 7 0 4.877356 6.224739 1.532659 7 7 0 4.821748 8.232501 2.564236 8 7 0 4.703579 7.230612 3.463416 9 7 0 1.900889 7.716475 8.766762 10 7 0 -0.131949 9.170406 15.925525 11 6 0 4.927004 7.576950 1.426769 12 6 0 4.727067 6.045695 2.829495 13 6 0 4.438112 7.513929 4.849072 14 6 0 2.942619 7.292081 5.172722 15 6 0 2.057946 8.056956 4.146567 16 6 0 1.276797 7.345988 3.236649 17 6 0 0.554180 8.056442 2.295773 18 6 0 0.536903 9.448128 2.272032 19 6 0 1.343653 10.154694 3.147391 20 6 0 2.096041 9.442716 4.037460 21 6 0 2.588067 7.820708 6.500147 22 6 0 2.231496 7.104678 7.621021 23 6 0 1.795002 5.502431 9.373726 24 6 0 1.660190 6.847716 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082969 6.438476 12.146846 27 6 0 0.720095 6.909327 13.394842 28 6 0 0.548814 8.281880 13.593249 29 6 0 0.744133 9.176233 12.536388 30 6 0 1.106431 8.695368 11.293292 31 6 0 0.173197 8.772194 14.880772 32 1 0 5.050818 8.091594 0.488462 33 1 0 4.635385 5.108556 3.350074 34 1 0 1.258705 6.267361 3.204519 35 1 0 -0.149961 9.934360 1.585578 36 1 0 2.596412 8.894749 6.619573 37 1 0 1.645786 4.628383 9.985823 38 1 0 1.215843 5.375043 12.012114 39 1 0 0.570286 6.222235 14.214264 40 1 0 0.610881 10.236198 12.694810 41 1 0 1.259066 9.376210 10.469380 42 1 0 4.716440 8.544584 5.032583 43 1 0 5.024266 6.850027 5.480980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091307 0.000000 3 F 5.629801 5.427096 0.000000 4 O 2.779264 4.936546 4.215427 0.000000 5 H 2.799473 4.446483 4.551716 0.965013 0.000000 6 N 6.824436 5.200097 5.438450 4.154208 4.670085 7 N 6.485604 5.219790 3.472483 4.011138 4.631438 8 N 5.304817 5.311880 3.617606 2.865316 3.618418 9 N 2.598173 7.654249 4.714383 4.189994 4.253280 10 N 9.320968 14.624159 11.546221 11.681616 11.607394 11 C 7.237396 5.126445 4.671775 4.576501 5.108025 12 C 5.571515 5.288652 4.851074 3.002347 3.660402 13 C 4.249291 5.769870 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517580 16 C 5.040418 2.343163 3.623948 2.777714 2.479096 17 C 6.329459 1.348745 4.079734 4.160374 3.809672 18 C 7.061743 2.369854 3.618941 5.045790 4.812555 19 C 6.725726 3.627896 2.370008 4.886522 4.847163 20 C 5.540359 4.056474 1.376747 3.755064 3.871834 21 C 2.802602 5.816190 2.844125 2.389711 2.694329 22 C 1.766752 6.669974 4.152147 2.852526 2.983032 23 C 1.677689 8.413738 6.561450 4.408488 4.359994 24 C 2.557174 8.555179 6.030658 4.879780 4.868270 25 C 3.983347 9.782127 7.037235 6.335982 6.299530 26 C 4.663468 10.848720 8.385531 7.272905 7.202646 27 C 6.038957 12.024844 9.401062 8.610641 8.532213 28 C 6.743393 12.236917 9.259628 9.102870 9.041420 29 C 6.300850 11.308616 8.062542 8.381099 8.347933 30 C 4.997368 10.053685 6.860064 7.001914 6.985355 31 C 8.165468 13.545703 10.504687 10.525856 10.456589 32 H 8.270152 5.376210 5.223942 5.589574 6.057053 33 H 5.028967 5.671875 5.465387 2.679980 3.333110 34 H 4.751457 2.554160 4.517371 2.435495 1.977630 35 H 8.056519 2.576471 4.533488 6.083397 5.788003 36 H 3.748070 6.102322 2.178623 3.367588 3.651360 37 H 2.408643 9.184614 7.625521 5.178840 5.085922 38 H 4.370199 10.875539 8.763533 7.111132 7.026831 39 H 6.720705 12.874359 10.421989 9.388388 9.293468 40 H 7.134542 11.669056 8.200334 9.014008 8.992977 41 H 4.953859 9.390007 5.926004 6.578299 6.593445 42 H 4.884832 6.213996 2.329873 3.293156 4.059179 43 H 3.906531 6.636972 3.885402 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963472 6.875247 6.018024 0.000000 10 N 15.521750 14.280855 13.507379 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784536 14.313626 13 C 3.585184 2.425695 1.439022 4.671918 12.096164 14 C 4.258227 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635386 12.032426 16 C 4.138214 3.715471 3.436214 5.577535 12.896536 17 C 4.756820 4.279627 4.388952 6.618376 13.692400 18 C 5.456780 4.463522 4.868055 6.858615 13.672688 19 C 5.526208 4.016471 4.465336 6.150834 12.900657 20 C 4.936104 3.326333 3.467303 5.038283 12.098107 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792448 4.838670 1.340268 8.877945 23 C 8.456061 7.936222 6.810153 2.298174 7.751984 24 C 8.845824 7.970929 6.994210 1.333311 6.837731 25 C 10.265726 9.271689 8.355289 2.431163 5.370376 26 C 11.274042 10.441427 9.441305 3.705029 4.818494 27 C 12.588204 11.656601 10.705353 4.844056 3.498974 28 C 12.977902 11.827913 10.999125 5.044082 2.586973 29 C 12.119278 10.814868 10.088680 4.204647 3.500544 30 C 10.751458 9.498118 8.740248 2.823606 4.818385 31 C 14.380222 13.175635 12.379696 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604484 14.048775 34 H 3.986423 4.119103 3.586368 5.783673 13.121951 35 H 6.248040 5.345276 5.864586 7.790661 14.360294 36 H 6.181292 4.672949 4.143771 2.546076 9.701582 37 H 9.189526 8.840608 7.659209 3.329789 7.685725 38 H 11.133178 10.508568 9.417413 4.060037 5.615702 39 H 13.393057 12.563409 11.562079 5.803321 3.480411 40 H 12.605089 11.152342 10.535766 4.841765 3.482130 41 H 10.143411 8.745975 8.096406 2.462837 5.634430 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615471 11.876836 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248659 3.198195 1.546113 0.000000 15 C 3.982361 3.592222 2.540390 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484046 4.662719 4.679592 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737690 5.332206 4.409652 3.853986 2.430858 20 C 4.279152 4.463321 3.140738 2.575024 1.390570 21 C 5.591888 4.604311 2.498565 1.472145 2.424084 22 C 6.771821 5.505274 3.566559 2.556361 3.606769 23 C 8.790175 7.191599 5.612899 4.708322 5.823910 24 C 8.970255 7.611194 5.671968 4.773422 5.745358 25 C 10.326424 9.036627 6.992257 6.141007 7.019366 26 C 11.445207 10.012331 8.103770 7.268104 8.220372 27 C 12.703486 11.332619 9.339131 8.525805 9.414748 28 C 12.949467 11.760813 9.600886 8.809953 9.569110 29 C 11.978219 10.949329 8.689278 7.912454 8.565511 30 C 10.639357 9.579438 7.350093 6.542337 7.237999 31 C 14.319130 13.168327 10.973046 10.203268 10.921859 32 H 1.077315 3.125852 4.441174 5.198656 4.726544 33 H 3.142787 1.075936 2.841078 3.309877 3.996330 34 H 4.281569 3.495614 3.790397 2.785577 2.174601 35 H 5.599836 6.360381 6.128563 5.423402 3.867578 36 H 5.842385 5.198221 2.903997 2.186729 2.666009 37 H 9.629011 7.919351 6.519944 5.651814 6.783945 38 H 11.431126 9.853881 8.140456 7.309861 8.352762 39 H 13.577050 12.121179 10.214469 9.408614 10.341077 40 H 12.355941 11.481627 9.144072 8.407535 8.939550 41 H 9.922697 9.027027 6.720289 5.935700 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810920 2.398163 1.384318 0.000000 20 C 2.389294 2.707871 2.355351 1.365731 0.000000 21 C 3.548973 4.676433 4.973201 4.270484 2.989620 22 C 4.493595 5.663700 6.080714 5.486731 4.280967 23 C 6.428914 7.626271 8.221033 7.785532 6.640196 24 C 6.542753 7.631300 7.995677 7.390481 6.288650 25 C 7.847286 8.848322 9.094612 8.426529 7.403400 26 C 8.958390 9.997052 10.337705 9.740042 8.707118 27 C 10.182802 11.159423 11.410345 10.767148 9.791419 28 C 10.424251 11.299726 11.381135 10.642140 9.749593 29 C 9.493085 10.303407 10.270047 9.458862 8.609904 30 C 8.170639 9.037065 9.070510 8.278986 7.361043 31 C 11.782937 12.611092 12.632083 11.872384 11.032876 32 H 4.727758 4.846376 5.039517 5.006931 4.811613 33 H 4.037211 5.143716 6.065609 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854762 4.842409 3.900374 2.686624 37 H 7.285113 8.489997 9.163086 8.797474 7.665739 38 H 8.994283 10.101236 10.579234 10.071977 8.995322 39 H 11.057577 12.058814 12.370304 11.770217 10.782707 40 H 9.912294 10.625183 10.452791 9.575845 8.819582 41 H 7.512291 8.309423 8.229412 7.363744 6.486490 42 H 4.061176 5.005279 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097860 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516181 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005088 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810811 9.939994 11.273081 33 H 4.633599 5.291897 6.671378 7.268034 8.717070 34 H 3.878305 4.599229 6.239538 6.582543 7.949916 35 H 6.009768 7.078488 9.169521 8.913334 9.953593 36 H 1.080693 2.083366 4.442458 3.854991 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933579 38 H 6.184339 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465495 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866301 6.052686 5.870758 7.065932 43 H 2.813536 3.527631 5.234274 5.434526 6.756262 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425560 13.664829 13.857839 12.840424 11.518120 33 H 9.579746 10.930216 11.475743 10.773866 9.402842 34 H 8.945690 10.224720 10.606033 9.788263 8.446694 35 H 11.192930 12.221560 12.140969 11.013373 9.866779 36 H 6.234944 7.305253 7.293862 6.206356 4.909526 37 H 2.874581 4.204880 5.250229 5.291625 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401477 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261388 9.411281 9.524869 8.513829 7.228512 43 H 7.754802 9.008807 9.374901 8.573770 7.248288 31 32 33 34 35 31 C 0.000000 32 H 15.211608 0.000000 33 H 12.895362 4.154507 0.000000 34 H 11.991139 5.008484 3.572951 0.000000 35 H 13.349803 5.625615 7.021492 4.248786 0.000000 36 H 8.610134 6.652796 5.402064 4.511676 5.827903 37 H 6.580290 10.667143 7.293932 6.987286 10.096643 38 H 4.566941 12.445129 9.316395 8.852785 11.461476 39 H 2.665372 14.559097 11.653151 11.031339 13.182653 40 H 2.667078 13.164624 11.393570 10.307132 11.139346 41 H 4.583048 10.753900 8.960855 7.902098 9.012149 42 H 10.848028 4.578869 3.826707 4.525869 6.123330 43 H 10.750985 5.144651 2.779336 4.438606 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585879 2.201864 0.000000 39 H 8.302219 4.645081 2.446210 0.000000 40 H 6.530722 6.313258 4.945996 4.292119 0.000000 41 H 4.103817 4.788030 4.288500 4.944303 2.472299 42 H 2.671268 7.021406 8.426982 10.338625 8.855897 43 H 3.372203 6.053382 7.702945 9.823558 9.109526 41 42 43 41 H 0.000000 42 H 6.496446 0.000000 43 H 6.741102 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355673 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980002592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628082004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2628 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 4 cycles NFock= 4 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 -0.000001044 -0.000000312 -0.000000593 2 9 -0.000001783 0.000002712 0.000000718 3 9 0.000000887 0.000000009 0.000000352 4 8 -0.000001518 0.000000055 -0.000000592 5 1 -0.000001731 0.000000650 -0.000000319 6 7 -0.000002457 -0.000000380 -0.000001176 7 7 -0.000000966 -0.000000592 -0.000000623 8 7 -0.000001270 -0.000000696 -0.000000876 9 7 0.000000646 -0.000000297 0.000000072 10 7 0.000003696 -0.000000749 0.000001089 11 6 -0.000001692 -0.000000301 -0.000000863 12 6 -0.000002172 -0.000000508 -0.000001096 13 6 -0.000000661 -0.000000886 -0.000000782 14 6 -0.000000628 -0.000000053 -0.000000381 15 6 -0.000000575 0.000000639 0.000000164 16 6 -0.000001344 0.000001387 0.000000125 17 6 -0.000001123 0.000002109 0.000000615 18 6 -0.000000274 0.000002053 0.000000992 19 6 0.000000283 0.000001160 0.000000778 20 6 0.000000159 0.000000860 0.000000421 21 6 0.000000017 -0.000000146 -0.000000129 22 6 -0.000000128 -0.000000177 0.000000067 23 6 -0.000000485 -0.000000346 -0.000000339 24 6 0.000000466 -0.000000375 -0.000000083 25 6 0.000001130 -0.000000464 0.000000184 26 6 0.000000906 -0.000000606 0.000000142 27 6 0.000001560 -0.000000561 0.000000303 28 6 0.000002453 -0.000000604 0.000000687 29 6 0.000002663 -0.000000543 0.000000901 30 6 0.000001992 -0.000000336 0.000000615 31 6 0.000003193 -0.000000747 0.000000747 32 1 -0.000001678 -0.000000201 -0.000000783 33 1 -0.000002554 -0.000000630 -0.000001344 34 1 -0.000001911 0.000001394 -0.000000021 35 1 -0.000000236 0.000002600 0.000001291 36 1 0.000000671 -0.000000124 0.000000174 37 1 -0.000000804 -0.000000424 -0.000000532 38 1 0.000000245 -0.000000651 -0.000000239 39 1 0.000001427 -0.000000768 0.000000142 40 1 0.000003360 -0.000000450 0.000001086 41 1 0.000002171 -0.000000299 0.000000688 42 1 -0.000000014 -0.000001047 -0.000000548 43 1 -0.000000877 -0.000001354 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= -1.64D-11 DEPred=-1.62D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00325 0.00512 0.00615 0.01028 Eigenvalues --- 0.01170 0.01345 0.01519 0.01615 0.01839 Eigenvalues --- 0.01868 0.01896 0.01932 0.02085 0.02118 Eigenvalues --- 0.02123 0.02180 0.02183 0.02189 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02270 Eigenvalues --- 0.02302 0.02381 0.02478 0.02494 0.02500 Eigenvalues --- 0.02638 0.03582 0.04653 0.05303 0.05509 Eigenvalues --- 0.05696 0.06321 0.06444 0.07147 0.07387 Eigenvalues --- 0.07938 0.08346 0.09177 0.11919 0.12753 Eigenvalues --- 0.14680 0.15751 0.15902 0.15964 0.15989 Eigenvalues --- 0.16003 0.16006 0.16012 0.16057 0.16101 Eigenvalues --- 0.16120 0.16532 0.19761 0.21957 0.22192 Eigenvalues --- 0.22947 0.23018 0.23123 0.23628 0.23789 Eigenvalues --- 0.23861 0.24268 0.24453 0.24896 0.25026 Eigenvalues --- 0.25082 0.25582 0.25628 0.25841 0.26225 Eigenvalues --- 0.28400 0.28616 0.32820 0.33885 0.34729 Eigenvalues --- 0.34918 0.35401 0.35523 0.35779 0.35839 Eigenvalues --- 0.35876 0.35918 0.35959 0.36099 0.36265 Eigenvalues --- 0.36327 0.36476 0.36789 0.38361 0.40626 Eigenvalues --- 0.41099 0.41441 0.42220 0.42405 0.42966 Eigenvalues --- 0.43871 0.45375 0.45614 0.46214 0.46686 Eigenvalues --- 0.47034 0.47251 0.47417 0.48826 0.49721 Eigenvalues --- 0.50071 0.51936 0.52242 0.52516 0.53223 Eigenvalues --- 0.54181 0.54926 0.55932 0.56838 0.57538 Eigenvalues --- 0.60520 0.67651 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.06718822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01759160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60168 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 -0.00000 0.00000 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2.01399 -0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 -0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13747 -0.00000 0.00000 0.00001 0.00001 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00001 0.00001 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00321 D9 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04064 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00001 -0.00001 3.03147 D19 -0.11300 -0.00000 0.00000 -0.00001 -0.00001 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00001 -0.00001 1.75897 D21 -0.34861 0.00000 0.00000 -0.00001 -0.00001 -0.34862 D22 -2.44120 -0.00000 0.00000 -0.00001 -0.00001 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 0.00000 0.00000 -0.00000 -0.00000 2.93112 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83853 D26 0.00799 -0.00000 0.00000 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0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10453 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94593 D48 1.20591 -0.00000 0.00000 -0.00001 -0.00001 1.20590 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24316 D50 -0.88818 -0.00000 0.00000 -0.00001 -0.00001 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05201 D55 0.04059 0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 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-0.00009 -0.00009 0.06427 D82 -3.07618 -0.00000 0.00000 -0.00009 -0.00009 -3.07626 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00777 -0.00000 0.00000 -0.00001 -0.00001 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00001 -0.00001 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00001 0.00001 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.876224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233673 5.343576 7.762210 2 9 0 -0.195022 7.363994 1.413531 3 9 0 2.992379 10.100955 4.849066 4 8 0 2.756204 5.899028 5.089617 5 1 0 1.812962 5.707965 5.018627 6 7 0 4.877349 6.224762 1.532642 7 7 0 4.821726 8.232523 2.564221 8 7 0 4.703585 7.230632 3.463403 9 7 0 1.900905 7.716473 8.766764 10 7 0 -0.131985 9.170415 15.925509 11 6 0 4.926975 7.576974 1.426752 12 6 0 4.727083 6.045716 2.829480 13 6 0 4.438128 7.513946 4.849061 14 6 0 2.942641 7.292082 5.172725 15 6 0 2.057948 8.056946 4.146577 16 6 0 1.276796 7.345966 3.236670 17 6 0 0.554162 8.056410 2.295800 18 6 0 0.536871 9.448096 2.272054 19 6 0 1.343623 10.154673 3.147402 20 6 0 2.096027 9.442706 4.037465 21 6 0 2.588090 7.820708 6.500151 22 6 0 2.231521 7.104677 7.621025 23 6 0 1.795028 5.502430 9.373730 24 6 0 1.660204 6.847714 9.749128 25 6 0 1.278623 7.323805 11.083902 26 6 0 1.082870 6.438471 12.146821 27 6 0 0.719987 6.909324 13.394813 28 6 0 0.548799 8.281886 13.593241 29 6 0 0.744220 9.176244 12.536403 30 6 0 1.106526 8.695376 11.293311 31 6 0 0.173171 8.772202 14.880760 32 1 0 5.050767 8.091620 0.488443 33 1 0 4.635423 5.108576 3.350061 34 1 0 1.258716 6.267339 3.204543 35 1 0 -0.150005 9.934318 1.585607 36 1 0 2.596428 8.894749 6.619575 37 1 0 1.645822 4.628381 9.985829 38 1 0 1.215665 5.375030 12.012073 39 1 0 0.570096 6.222226 14.214216 40 1 0 0.611040 10.236216 12.694842 41 1 0 1.259239 9.376223 10.469418 42 1 0 4.716447 8.544603 5.032570 43 1 0 5.024294 6.850050 5.480963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091288 0.000000 3 F 5.629804 5.427096 0.000000 4 O 2.779266 4.936544 4.215428 0.000000 5 H 2.799469 4.446476 4.551717 0.965013 0.000000 6 N 6.824443 5.200095 5.438442 4.154206 4.670078 7 N 6.485609 5.219788 3.472472 4.011136 4.631432 8 N 5.304827 5.311884 3.617601 2.865316 3.618416 9 N 2.598173 7.654226 4.714385 4.189994 4.253277 10 N 9.320970 14.624112 11.546218 11.681617 11.607388 11 C 7.237401 5.126440 4.671763 4.576498 5.108017 12 C 5.571527 5.288656 4.851070 3.002349 3.660401 13 C 4.249302 5.769872 2.963580 2.344077 3.190895 14 C 3.317340 4.897105 2.827896 1.407929 1.951754 15 C 4.523943 3.609099 2.354703 2.456318 2.517578 16 C 5.040405 2.343163 3.623949 2.777713 2.479090 17 C 6.329444 1.348745 4.079734 4.160373 3.809666 18 C 7.061730 2.369854 3.618941 5.045789 4.812551 19 C 6.725719 3.627895 2.370008 4.886522 4.847161 20 C 5.540355 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816184 2.844127 2.389712 2.694330 22 C 1.766753 6.669958 4.152149 2.852527 2.983030 23 C 1.677689 8.413709 6.561453 4.408489 4.359988 24 C 2.557174 8.555149 6.030661 4.879780 4.868264 25 C 3.983348 9.782091 7.037237 6.335983 6.299525 26 C 4.663470 10.848645 8.385538 7.272906 7.202626 27 C 6.038959 12.024769 9.401067 8.610642 8.532195 28 C 6.743395 12.236875 9.259627 9.102871 9.041414 29 C 6.300852 11.308612 8.062535 8.381101 8.347941 30 C 4.997369 10.053689 6.860058 7.001915 6.985366 31 C 8.165469 13.545658 10.504685 10.525857 10.456583 32 H 8.270154 5.376201 5.223927 5.589569 6.057042 33 H 5.028985 5.671884 5.465387 2.679988 3.333116 34 H 4.751443 2.554159 4.517372 2.435494 1.977622 35 H 8.056504 2.576471 4.533488 6.083396 5.787999 36 H 3.748071 6.102319 2.178626 3.367588 3.651362 37 H 2.408641 9.184584 7.625524 5.178840 5.085915 38 H 4.370202 10.875436 8.763547 7.111134 7.026799 39 H 6.720706 12.874260 10.421997 9.388388 9.293441 40 H 7.134544 11.669077 8.200322 9.014010 8.992994 41 H 4.953861 9.390049 5.925991 6.578301 6.593470 42 H 4.884841 6.214001 2.329874 3.293156 4.059178 43 H 3.906548 6.636972 3.885403 2.490346 3.439587 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963475 6.875249 6.018031 0.000000 10 N 15.521756 14.280859 13.507390 7.582495 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784545 14.313639 13 C 3.585184 2.425695 1.439021 4.671928 12.096178 14 C 4.258224 3.349580 2.454890 3.765958 11.340363 15 C 4.258941 3.189537 2.854631 4.635376 12.032409 16 C 4.138211 3.715468 3.436217 5.577519 12.896508 17 C 4.756815 4.279623 4.388954 6.618357 13.692362 18 C 5.456772 4.463514 4.868055 6.858598 13.672649 19 C 5.526198 4.016461 4.465334 6.150822 12.900628 20 C 4.936097 3.326323 3.467300 5.038275 12.098090 21 C 5.697709 4.544257 3.747713 2.370785 9.902419 22 C 6.696496 5.792449 4.838676 1.340268 8.877944 23 C 8.456070 7.936229 6.810166 2.298174 7.751987 24 C 8.845830 7.970935 6.994221 1.333311 6.837732 25 C 10.265734 9.271694 8.355301 2.431163 5.370377 26 C 11.274064 10.441451 9.441337 3.705031 4.818494 27 C 12.588224 11.656622 10.705382 4.844058 3.498973 28 C 12.977910 11.827917 10.999136 5.044082 2.586973 29 C 12.119272 10.814855 10.088673 4.204644 3.500544 30 C 10.751451 9.498103 8.740239 2.823602 4.818385 31 C 14.380229 13.175639 12.379706 6.440541 1.158963 32 H 2.146063 2.093123 3.116443 8.865267 16.319551 33 H 2.146488 3.226655 2.126174 6.604497 14.048794 34 H 3.986423 4.119102 3.586372 5.783657 13.121923 35 H 6.248032 5.345269 5.864586 7.790641 14.360247 36 H 6.181288 4.672943 4.143769 2.546077 9.701580 37 H 9.189535 8.840615 7.659221 3.329790 7.685732 38 H 11.133213 10.508609 9.417463 4.060042 5.615700 39 H 13.393086 12.563441 11.562119 5.803323 3.480411 40 H 12.605072 11.152316 10.535745 4.841761 3.482130 41 H 10.143391 8.745942 8.096377 2.462831 5.634429 42 H 4.202029 2.490226 2.046698 4.749450 11.939642 43 H 4.000227 3.234139 2.078040 4.615488 11.876862 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248654 3.198196 1.546113 0.000000 15 C 3.982353 3.592224 2.540392 1.555853 0.000000 16 C 4.080806 3.709573 3.552751 2.554652 1.394138 17 C 4.484038 4.662722 4.679594 3.816507 2.384690 18 C 4.846508 5.426305 5.059813 4.341660 2.786182 19 C 4.737676 5.332204 4.409653 3.853987 2.430857 20 C 4.279140 4.463319 3.140738 2.575024 1.390570 21 C 5.591884 4.604314 2.498568 1.472145 2.424081 22 C 6.771821 5.505282 3.566567 2.556362 3.606762 23 C 8.790181 7.191614 5.612914 4.708324 5.823900 24 C 8.970259 7.611206 5.671982 4.773423 5.745347 25 C 10.326428 9.036640 6.992272 6.141008 7.019353 26 C 11.445226 10.012361 8.103808 7.268109 8.220349 27 C 12.703503 11.332647 9.339166 8.525809 9.414725 28 C 12.949470 11.760827 9.600901 8.809953 9.569095 29 C 11.978207 10.949327 8.689271 7.912451 8.565506 30 C 10.639344 9.579434 7.350082 6.542333 7.237997 31 C 14.319132 13.168340 10.973060 10.203267 10.921843 32 H 1.077315 3.125852 4.441173 5.198649 4.726533 33 H 3.142787 1.075936 2.841079 3.309881 3.996336 34 H 4.281567 3.495620 3.790399 2.785577 2.174601 35 H 5.599824 6.360380 6.128564 5.423402 3.867577 36 H 5.842379 5.198221 2.903997 2.186729 2.666008 37 H 9.629017 7.919364 6.519957 5.651815 6.783935 38 H 11.431159 9.853927 8.140514 7.309871 8.352733 39 H 13.577075 12.121217 10.214516 9.408619 10.341047 40 H 12.355918 11.481614 9.144049 8.407528 8.939552 41 H 9.922670 9.027007 6.720255 5.935692 6.508206 42 H 3.739325 3.331389 1.083232 2.175969 2.844365 43 H 4.120014 2.786691 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810920 2.398163 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548968 4.676429 4.973198 4.270482 2.989619 22 C 4.493583 5.663687 6.080702 5.486724 4.280962 23 C 6.428895 7.626248 8.221013 7.785518 6.640188 24 C 6.542733 7.631276 7.995655 7.390465 6.288641 25 C 7.847263 8.848293 9.094585 8.426510 7.403388 26 C 8.958344 9.996993 10.337649 9.740004 8.707098 27 C 10.182757 11.159363 11.410288 10.767109 9.791397 28 C 10.424225 11.299692 11.381101 10.642115 9.749577 29 C 9.493081 10.303403 10.270042 9.458855 8.609897 30 C 8.170640 9.037068 9.070511 8.278985 7.361040 31 C 11.782909 12.611056 12.632046 11.872357 11.032859 32 H 4.727749 4.846363 5.039499 5.006911 4.811598 33 H 4.037220 5.143723 6.065613 6.028276 5.070082 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947683 4.854760 4.842407 3.900373 2.686624 37 H 7.285094 8.489973 9.163064 8.797460 7.665731 38 H 8.994221 10.101156 10.579159 10.071929 8.995298 39 H 11.057519 12.058737 12.370229 11.770168 10.782681 40 H 9.912305 10.625200 10.452806 9.575851 8.819581 41 H 7.512316 8.309457 8.229445 7.363764 6.486497 42 H 4.061180 5.005283 5.089754 4.185943 2.943369 43 H 4.396194 5.619844 6.097860 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776350 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005093 4.716572 3.012204 2.499946 1.397116 27 C 7.201166 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204107 4.250797 2.783405 29 C 6.455515 5.537544 4.960202 3.745662 2.413893 30 C 5.092589 4.157117 3.788632 2.470813 1.398098 31 C 8.773356 7.727949 6.606754 5.678782 4.211414 32 H 6.502215 7.732783 9.810814 9.939995 11.273081 33 H 4.633605 5.291909 6.671398 7.268052 8.717089 34 H 3.878301 4.599217 6.239518 6.582523 7.949894 35 H 6.009764 7.078475 9.169496 8.913308 9.953561 36 H 1.080693 2.083367 4.442459 3.854993 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933583 38 H 6.184349 4.827520 2.704209 2.736300 2.159442 39 H 8.132296 6.856327 5.044687 4.638597 3.393280 40 H 6.936685 6.178682 5.902570 4.610848 3.394545 41 H 4.465485 3.770755 4.061265 2.659502 2.142519 42 H 2.684720 3.866309 6.052700 5.870772 7.065946 43 H 2.813540 3.527645 5.234297 5.434549 6.756287 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707673 32 H 12.425573 13.664840 13.857837 12.840409 11.518104 33 H 9.579782 10.930250 11.475762 10.773869 9.402844 34 H 8.945643 10.224674 10.606008 9.788260 8.446697 35 H 11.192863 12.221490 12.140928 11.013367 9.866781 36 H 6.234951 7.305258 7.293861 6.206349 4.909518 37 H 2.874582 4.204883 5.250236 5.291633 4.305903 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141023 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261430 9.411319 9.524883 8.513816 7.228495 43 H 7.754861 9.008861 9.374927 8.573765 7.248277 31 32 33 34 35 31 C 0.000000 32 H 15.211605 0.000000 33 H 12.895381 4.154506 0.000000 34 H 11.991112 5.008478 3.572963 0.000000 35 H 13.349758 5.625597 7.021497 4.248786 0.000000 36 H 8.610132 6.652787 5.402067 4.511674 5.827902 37 H 6.580296 10.667146 7.293950 6.987265 10.096618 38 H 4.566939 12.445156 9.316447 8.852720 11.461386 39 H 2.665372 14.559117 11.653195 11.031279 13.182562 40 H 2.667078 13.164598 11.393563 10.307145 11.139364 41 H 4.583047 10.753871 8.960841 7.902124 9.012189 42 H 10.848041 4.578870 3.826707 4.525872 6.123334 43 H 10.751011 5.144653 2.779333 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585892 2.201859 0.000000 39 H 8.302227 4.645082 2.446208 0.000000 40 H 6.530709 6.313267 4.945996 4.292119 0.000000 41 H 4.103801 4.788038 4.288500 4.944302 2.472299 42 H 2.671266 7.021418 8.427047 10.338679 8.855864 43 H 3.372204 6.053404 7.703034 9.823632 9.109499 41 42 43 41 H 0.000000 42 H 6.496398 0.000000 43 H 6.741058 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355668 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0985140168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0633219491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000085 -0.000047 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3230 372. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001121 -0.000000051 -0.000000561 2 9 -0.000001822 0.000002634 0.000000563 3 9 0.000000750 -0.000000197 0.000000236 4 8 -0.000001410 -0.000000002 -0.000000565 5 1 -0.000001779 0.000000673 -0.000000276 6 7 -0.000002105 -0.000000249 -0.000001390 7 7 -0.000001086 -0.000000580 -0.000000619 8 7 -0.000001060 -0.000000890 -0.000001152 9 7 0.000000702 -0.000000138 -0.000000040 10 7 0.000003778 -0.000000781 0.000000984 11 6 -0.000001802 -0.000000338 -0.000000900 12 6 -0.000002528 -0.000000375 -0.000000731 13 6 -0.000000770 -0.000000841 -0.000000452 14 6 -0.000000938 0.000000015 -0.000000104 15 6 -0.000000428 0.000000630 0.000000216 16 6 -0.000001240 0.000001427 0.000000137 17 6 -0.000001160 0.000002272 0.000000677 18 6 -0.000000318 0.000001908 0.000000952 19 6 0.000000299 0.000001196 0.000000848 20 6 0.000000423 0.000000932 0.000000553 21 6 0.000000134 -0.000000284 -0.000000518 22 6 0.000000017 -0.000000352 -0.000000043 23 6 -0.000000398 -0.000000465 -0.000000553 24 6 0.000000262 -0.000000400 0.000000331 25 6 0.000001168 -0.000000305 0.000000145 26 6 0.000000928 -0.000000607 0.000000017 27 6 0.000001612 -0.000000594 0.000000293 28 6 0.000002562 -0.000000751 0.000000464 29 6 0.000002634 -0.000000444 0.000000848 30 6 0.000002043 -0.000000539 0.000000479 31 6 0.000002960 -0.000000572 0.000001201 32 1 -0.000001647 -0.000000221 -0.000000810 33 1 -0.000002616 -0.000000669 -0.000001323 34 1 -0.000001983 0.000001403 -0.000000042 35 1 -0.000000305 0.000002648 0.000001241 36 1 0.000000662 -0.000000116 0.000000237 37 1 -0.000000819 -0.000000462 -0.000000482 38 1 0.000000290 -0.000000673 -0.000000258 39 1 0.000001441 -0.000000794 0.000000207 40 1 0.000003327 -0.000000411 0.000001107 41 1 0.000002129 -0.000000274 0.000000690 42 1 0.000000015 -0.000001005 -0.000000568 43 1 -0.000000799 -0.000001357 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003778 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000076 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= 2.05D-11 DEPred=-1.88D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00088 0.00348 0.00519 0.00615 0.01013 Eigenvalues --- 0.01173 0.01347 0.01518 0.01617 0.01840 Eigenvalues --- 0.01868 0.01890 0.01952 0.02082 0.02118 Eigenvalues --- 0.02124 0.02171 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02230 0.02252 0.02256 0.02265 Eigenvalues --- 0.02288 0.02373 0.02480 0.02491 0.02501 Eigenvalues --- 0.02641 0.03576 0.04656 0.05333 0.05508 Eigenvalues --- 0.05746 0.06338 0.06507 0.07187 0.07386 Eigenvalues --- 0.07943 0.08345 0.09171 0.11928 0.12743 Eigenvalues --- 0.14529 0.15757 0.15909 0.15967 0.15989 Eigenvalues --- 0.16003 0.16006 0.16013 0.16060 0.16096 Eigenvalues --- 0.16127 0.16530 0.19794 0.21898 0.22138 Eigenvalues --- 0.22928 0.23018 0.23105 0.23659 0.23799 Eigenvalues --- 0.23888 0.24276 0.24490 0.24890 0.25024 Eigenvalues --- 0.25101 0.25604 0.25628 0.25843 0.26220 Eigenvalues --- 0.28421 0.28655 0.32799 0.33839 0.34708 Eigenvalues --- 0.34923 0.35426 0.35521 0.35783 0.35839 Eigenvalues --- 0.35876 0.35917 0.35960 0.36102 0.36273 Eigenvalues --- 0.36332 0.36476 0.36797 0.38448 0.40638 Eigenvalues --- 0.41140 0.41514 0.42197 0.42434 0.42966 Eigenvalues --- 0.43875 0.45370 0.45695 0.46218 0.46670 Eigenvalues --- 0.47031 0.47241 0.47439 0.48830 0.49802 Eigenvalues --- 0.50005 0.51942 0.52249 0.52529 0.53238 Eigenvalues --- 0.54140 0.54965 0.56034 0.56798 0.57642 Eigenvalues --- 0.60525 0.67778 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.04808275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55550 0.44450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 -0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 -0.00000 0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 -0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 -0.00000 0.00000 2.53274 R14 2.51959 0.00000 -0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 -0.00000 -0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 -0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 -0.00000 0.00000 0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 -0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 -0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 -0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 -0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D97 3.13934 -0.00000 -0.00000 0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.377417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233655 5.343577 7.762206 2 9 0 -0.195013 7.364013 1.413512 3 9 0 2.992383 10.100953 4.849067 4 8 0 2.756186 5.899028 5.089614 5 1 0 1.812944 5.707970 5.018624 6 7 0 4.877357 6.224752 1.532651 7 7 0 4.821739 8.232513 2.564229 8 7 0 4.703582 7.230623 3.463410 9 7 0 1.900896 7.716474 8.766762 10 7 0 -0.131965 9.170411 15.925517 11 6 0 4.926994 7.576964 1.426762 12 6 0 4.727076 6.045707 2.829488 13 6 0 4.438119 7.513938 4.849067 14 6 0 2.942629 7.292081 5.172723 15 6 0 2.057946 8.056950 4.146571 16 6 0 1.276796 7.345975 3.236659 17 6 0 0.554169 8.056424 2.295786 18 6 0 0.536883 9.448110 2.272044 19 6 0 1.343634 10.154681 3.147397 20 6 0 2.096032 9.442710 4.037462 21 6 0 2.588077 7.820707 6.500148 22 6 0 2.231508 7.104678 7.621023 23 6 0 1.795016 5.502431 9.373728 24 6 0 1.660197 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083902 26 6 0 1.082914 6.438473 12.146832 27 6 0 0.720036 6.909325 13.394826 28 6 0 0.548808 8.281883 13.593245 29 6 0 0.744183 9.176240 12.536397 30 6 0 1.106484 8.695373 11.293303 31 6 0 0.173185 8.772199 14.880766 32 1 0 5.050799 8.091609 0.488454 33 1 0 4.635403 5.108568 3.350068 34 1 0 1.258710 6.267349 3.204530 35 1 0 -0.149988 9.934337 1.585595 36 1 0 2.596418 8.894749 6.619573 37 1 0 1.645805 4.628382 9.985826 38 1 0 1.215744 5.375036 12.012091 39 1 0 0.570182 6.222230 14.214237 40 1 0 0.610971 10.236208 12.694828 41 1 0 1.259163 9.376217 10.469401 42 1 0 4.716442 8.544595 5.032577 43 1 0 5.024279 6.850040 5.480973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446482 4.551717 0.965013 0.000000 6 N 6.824441 5.200101 5.438445 4.154208 4.670085 7 N 6.485607 5.219793 3.472477 4.011138 4.631438 8 N 5.304822 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654238 4.714384 4.189994 4.253277 10 N 9.320969 14.624136 11.546220 11.681617 11.607390 11 C 7.237400 5.126448 4.671768 4.576501 5.108025 12 C 5.571521 5.288655 4.851070 3.002348 3.660403 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040413 2.343163 3.623949 2.777714 2.479095 17 C 6.329452 1.348745 4.079734 4.160374 3.809671 18 C 7.061736 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669966 4.152148 2.852527 2.983030 23 C 1.677689 8.413724 6.561452 4.408488 4.359989 24 C 2.557174 8.555165 6.030660 4.879780 4.868265 25 C 3.983348 9.782110 7.037237 6.335983 6.299526 26 C 4.663469 10.848681 8.385535 7.272906 7.202633 27 C 6.038958 12.024805 9.401066 8.610642 8.532202 28 C 6.743394 12.236897 9.259628 9.102871 9.041416 29 C 6.300851 11.308617 8.062539 8.381100 8.347937 30 C 4.997368 10.053690 6.860061 7.001915 6.985360 31 C 8.165469 13.545682 10.504687 10.525857 10.456584 32 H 8.270155 5.376213 5.223935 5.589574 6.057052 33 H 5.028975 5.671878 5.465385 2.679982 3.333113 34 H 4.751451 2.554159 4.517371 2.435495 1.977628 35 H 8.056511 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184599 7.625523 5.178840 5.085917 38 H 4.370200 10.875484 8.763541 7.111133 7.026811 39 H 6.720705 12.874307 10.421994 9.388388 9.293451 40 H 7.134543 11.669071 8.200328 9.014010 8.992986 41 H 4.953860 9.390034 5.925998 6.578301 6.593458 42 H 4.884836 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280856 13.507384 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671922 12.096170 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189542 2.854630 4.635381 12.032418 16 C 4.138215 3.715472 3.436217 5.577528 12.896523 17 C 4.756822 4.279629 4.388954 6.618366 13.692382 18 C 5.456780 4.463523 4.868057 6.858605 13.672667 19 C 5.526206 4.016469 4.465336 6.150826 12.900641 20 C 4.936102 3.326329 3.467301 5.038279 12.098098 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696496 5.792449 4.838673 1.340268 8.877944 23 C 8.456067 7.936225 6.810159 2.298174 7.751986 24 C 8.845828 7.970932 6.994215 1.333311 6.837731 25 C 10.265730 9.271691 8.355295 2.431163 5.370377 26 C 11.274054 10.441439 9.441321 3.705030 4.818494 27 C 12.588215 11.656612 10.705367 4.844057 3.498974 28 C 12.977906 11.827914 10.999130 5.044082 2.586973 29 C 12.119275 10.814860 10.088674 4.204645 3.500544 30 C 10.751454 9.498109 8.740242 2.823604 4.818385 31 C 14.380226 13.175636 12.379700 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048783 34 H 3.986427 4.119105 3.586371 5.783666 13.121938 35 H 6.248042 5.345278 5.864589 7.790649 14.360268 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659215 3.329790 7.685729 38 H 11.133197 10.508590 9.417439 4.060040 5.615701 39 H 13.393073 12.563426 11.562100 5.803322 3.480411 40 H 12.605080 11.152327 10.535753 4.841763 3.482130 41 H 10.143400 8.745956 8.096389 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939634 43 H 4.000227 3.234137 2.078040 4.615479 11.876847 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709571 3.552750 2.554653 1.394138 17 C 4.484048 4.662722 4.679594 3.816507 2.384691 18 C 4.846520 5.426307 5.059813 4.341660 2.786182 19 C 4.737687 5.332205 4.409653 3.853986 2.430857 20 C 4.279148 4.463319 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771822 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612906 4.708323 5.823905 24 C 8.970258 7.611200 5.671974 4.773422 5.745353 25 C 10.326426 9.036633 6.992264 6.141007 7.019360 26 C 11.445218 10.012346 8.103789 7.268107 8.220360 27 C 12.703495 11.332633 9.339148 8.525807 9.414736 28 C 12.949469 11.760819 9.600892 8.809953 9.569103 29 C 11.978213 10.949326 8.689272 7.912453 8.565510 30 C 10.639350 9.579435 7.350085 6.542335 7.237999 31 C 14.319131 13.168333 10.973052 10.203267 10.921852 32 H 1.077315 3.125852 4.441174 5.198654 4.726541 33 H 3.142787 1.075936 2.841078 3.309878 3.996331 34 H 4.281572 3.495618 3.790399 2.785578 2.174601 35 H 5.599838 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629015 7.919357 6.519950 5.651815 6.783940 38 H 11.431144 9.853905 8.140486 7.309866 8.352746 39 H 13.577064 12.121199 10.214493 9.408617 10.341061 40 H 12.355928 11.481619 9.144058 8.407531 8.939553 41 H 9.922683 9.027015 6.720268 5.935696 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989619 22 C 4.493589 5.663694 6.080708 5.486727 4.280964 23 C 6.428906 7.626260 8.221022 7.785524 6.640192 24 C 6.542744 7.631288 7.995665 7.390472 6.288646 25 C 7.847275 8.848307 9.094597 8.426518 7.403394 26 C 8.958366 9.997021 10.337674 9.740021 8.707108 27 C 10.182780 11.159392 11.410314 10.767126 9.791407 28 C 10.424239 11.299709 11.381117 10.642126 9.749585 29 C 9.493085 10.303407 10.270045 9.458858 8.609901 30 C 8.170642 9.037068 9.070511 8.278985 7.361042 31 C 11.782924 12.611074 12.632063 11.872369 11.032868 32 H 4.727758 4.846377 5.039516 5.006927 4.811609 33 H 4.037214 5.143719 6.065610 6.028274 5.070079 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285104 8.489986 9.163074 8.797466 7.665735 38 H 8.994250 10.101193 10.579192 10.071949 8.995309 39 H 11.057547 12.058773 12.370263 11.770189 10.782693 40 H 9.912302 10.625195 10.452800 9.575849 8.819583 41 H 7.512307 8.309444 8.229431 7.363755 6.486495 42 H 4.061179 5.005282 5.089754 4.185942 2.943367 43 H 4.396195 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250796 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732786 9.810814 9.939996 11.273082 33 H 4.633601 5.291902 6.671388 7.268042 8.717079 34 H 3.878303 4.599224 6.239529 6.582534 7.949906 35 H 6.009764 7.078481 9.169507 8.913319 9.953575 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933581 38 H 6.184344 4.827517 2.704208 2.736298 2.159442 39 H 8.132294 6.856326 5.044686 4.638597 3.393280 40 H 6.936689 6.178684 5.902569 4.610848 3.394544 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866304 6.052692 5.870764 7.065938 43 H 2.813538 3.527637 5.234285 5.434537 6.756273 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840416 11.518112 33 H 9.579764 10.930233 11.475752 10.773866 9.402841 34 H 8.945666 10.224697 10.606022 9.788264 8.446698 35 H 11.192892 12.221521 12.140946 11.013370 9.866780 36 H 6.234947 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291629 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261410 9.411300 9.524874 8.513820 7.228500 43 H 7.754832 9.008834 9.374912 8.573764 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895371 4.154507 0.000000 34 H 11.991127 5.008486 3.572956 0.000000 35 H 13.349778 5.625616 7.021495 4.248786 0.000000 36 H 8.610133 6.652792 5.402064 4.511675 5.827901 37 H 6.580294 10.667146 7.293940 6.987276 10.096629 38 H 4.566940 12.445145 9.316422 8.852751 11.461425 39 H 2.665372 14.559109 11.653174 11.031308 13.182602 40 H 2.667078 13.164610 11.393564 10.307142 11.139356 41 H 4.583047 10.753885 8.960845 7.902115 9.012171 42 H 10.848033 4.578869 3.826707 4.525871 6.123333 43 H 10.750997 5.144652 2.779336 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585885 2.201861 0.000000 39 H 8.302223 4.645081 2.446209 0.000000 40 H 6.530715 6.313263 4.945996 4.292119 0.000000 41 H 4.103808 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021411 8.427016 10.338653 8.855876 43 H 3.372204 6.053392 7.702992 9.823596 9.109508 41 42 43 41 H 0.000000 42 H 6.496417 0.000000 43 H 6.741075 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981665596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629745006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2029 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3394. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2143 1810. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001060 -0.000000237 -0.000000575 2 9 -0.000001832 0.000002671 0.000000658 3 9 0.000000848 -0.000000018 0.000000328 4 8 -0.000001563 0.000000073 -0.000000578 5 1 -0.000001687 0.000000651 -0.000000333 6 7 -0.000002460 -0.000000337 -0.000001144 7 7 -0.000000952 -0.000000537 -0.000000691 8 7 -0.000001259 -0.000000690 -0.000000857 9 7 0.000000642 -0.000000238 0.000000119 10 7 0.000003704 -0.000000758 0.000001065 11 6 -0.000001694 -0.000000351 -0.000000836 12 6 -0.000002166 -0.000000579 -0.000001172 13 6 -0.000000689 -0.000000852 -0.000000696 14 6 -0.000000720 -0.000000056 -0.000000313 15 6 -0.000000582 0.000000778 0.000000129 16 6 -0.000001249 0.000001371 0.000000246 17 6 -0.000001139 0.000002022 0.000000599 18 6 -0.000000291 0.000002147 0.000000966 19 6 0.000000389 0.000001200 0.000000891 20 6 0.000000166 0.000000753 0.000000405 21 6 0.000000026 -0.000000145 -0.000000115 22 6 -0.000000061 -0.000000224 -0.000000163 23 6 -0.000000470 -0.000000371 -0.000000365 24 6 0.000000416 -0.000000387 0.000000052 25 6 0.000001120 -0.000000443 0.000000219 26 6 0.000000932 -0.000000584 0.000000035 27 6 0.000001596 -0.000000710 0.000000271 28 6 0.000002471 -0.000000617 0.000000635 29 6 0.000002675 -0.000000451 0.000000771 30 6 0.000002009 -0.000000430 0.000000572 31 6 0.000003125 -0.000000663 0.000000961 32 1 -0.000001677 -0.000000204 -0.000000765 33 1 -0.000002556 -0.000000626 -0.000001337 34 1 -0.000001921 0.000001401 -0.000000033 35 1 -0.000000262 0.000002606 0.000001253 36 1 0.000000684 -0.000000188 0.000000177 37 1 -0.000000808 -0.000000422 -0.000000527 38 1 0.000000261 -0.000000630 -0.000000224 39 1 0.000001433 -0.000000771 0.000000181 40 1 0.000003338 -0.000000431 0.000001104 41 1 0.000002148 -0.000000297 0.000000699 42 1 -0.000000013 -0.000001070 -0.000000563 43 1 -0.000000870 -0.000001357 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000015 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= -5.55D-11 DEPred=-1.38D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00332 0.00510 0.00609 0.01014 Eigenvalues --- 0.01168 0.01346 0.01519 0.01616 0.01840 Eigenvalues --- 0.01870 0.01901 0.01940 0.02086 0.02118 Eigenvalues --- 0.02123 0.02172 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02231 0.02253 0.02257 0.02271 Eigenvalues --- 0.02294 0.02378 0.02480 0.02493 0.02500 Eigenvalues --- 0.02645 0.03578 0.04671 0.05326 0.05515 Eigenvalues --- 0.05750 0.06343 0.06447 0.07191 0.07410 Eigenvalues --- 0.07944 0.08347 0.09171 0.11975 0.12761 Eigenvalues --- 0.14621 0.15771 0.15904 0.15967 0.15989 Eigenvalues --- 0.16003 0.16006 0.16015 0.16061 0.16096 Eigenvalues --- 0.16126 0.16533 0.19749 0.21932 0.22186 Eigenvalues --- 0.22940 0.23019 0.23102 0.23642 0.23793 Eigenvalues --- 0.23893 0.24270 0.24504 0.24901 0.25030 Eigenvalues --- 0.25099 0.25632 0.25641 0.25846 0.26226 Eigenvalues --- 0.28428 0.28685 0.32807 0.33918 0.34715 Eigenvalues --- 0.34925 0.35424 0.35521 0.35783 0.35840 Eigenvalues --- 0.35876 0.35920 0.35960 0.36108 0.36281 Eigenvalues --- 0.36335 0.36484 0.36803 0.38403 0.40670 Eigenvalues --- 0.41205 0.41526 0.42229 0.42445 0.42966 Eigenvalues --- 0.43828 0.45384 0.45770 0.46229 0.46663 Eigenvalues --- 0.47032 0.47234 0.47445 0.48790 0.49770 Eigenvalues --- 0.49940 0.52049 0.52241 0.52537 0.53253 Eigenvalues --- 0.54139 0.54946 0.55937 0.56761 0.57682 Eigenvalues --- 0.60515 0.67831 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.43080380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.91510853D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95000 A26 1.85587 0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 -0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 -0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.06430 D82 -3.07623 -0.00000 0.00000 -0.00000 -0.00000 -3.07623 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.389310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233657 5.343577 7.762207 2 9 0 -0.195013 7.364011 1.413513 3 9 0 2.992382 10.100954 4.849067 4 8 0 2.756188 5.899028 5.089614 5 1 0 1.812946 5.707970 5.018624 6 7 0 4.877356 6.224753 1.532650 7 7 0 4.821737 8.232514 2.564228 8 7 0 4.703582 7.230624 3.463409 9 7 0 1.900898 7.716474 8.766763 10 7 0 -0.131968 9.170412 15.925516 11 6 0 4.926992 7.576965 1.426761 12 6 0 4.727077 6.045708 2.829487 13 6 0 4.438120 7.513939 4.849066 14 6 0 2.942630 7.292081 5.172723 15 6 0 2.057946 8.056950 4.146571 16 6 0 1.276796 7.345974 3.236660 17 6 0 0.554168 8.056422 2.295788 18 6 0 0.536882 9.448108 2.272044 19 6 0 1.343633 10.154680 3.147397 20 6 0 2.096032 9.442709 4.037462 21 6 0 2.588078 7.820708 6.500149 22 6 0 2.231510 7.104678 7.621023 23 6 0 1.795018 5.502430 9.373728 24 6 0 1.660198 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083902 26 6 0 1.082910 6.438473 12.146830 27 6 0 0.720030 6.909325 13.394824 28 6 0 0.548807 8.281883 13.593244 29 6 0 0.744188 9.176240 12.536398 30 6 0 1.106490 8.695373 11.293304 31 6 0 0.173183 8.772199 14.880765 32 1 0 5.050795 8.091610 0.488453 33 1 0 4.635406 5.108569 3.350068 34 1 0 1.258711 6.267348 3.204532 35 1 0 -0.149991 9.934335 1.585596 36 1 0 2.596419 8.894749 6.619573 37 1 0 1.645808 4.628382 9.985827 38 1 0 1.215735 5.375035 12.012089 39 1 0 0.570172 6.222229 14.214235 40 1 0 0.610979 10.236209 12.694830 41 1 0 1.259172 9.376218 10.469404 42 1 0 4.716442 8.544596 5.032576 43 1 0 5.024281 6.850042 5.480972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446481 4.551717 0.965013 0.000000 6 N 6.824440 5.200100 5.438444 4.154208 4.670085 7 N 6.485607 5.219792 3.472476 4.011138 4.631437 8 N 5.304822 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654237 4.714385 4.189994 4.253277 10 N 9.320970 14.624134 11.546221 11.681617 11.607389 11 C 7.237399 5.126447 4.671767 4.576501 5.108024 12 C 5.571521 5.288655 4.851070 3.002348 3.660403 13 C 4.249296 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517579 16 C 5.040412 2.343163 3.623949 2.777714 2.479095 17 C 6.329451 1.348745 4.079734 4.160374 3.809670 18 C 7.061735 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669966 4.152149 2.852527 2.983030 23 C 1.677689 8.413723 6.561452 4.408488 4.359988 24 C 2.557174 8.555164 6.030661 4.879780 4.868265 25 C 3.983348 9.782108 7.037237 6.335983 6.299526 26 C 4.663469 10.848677 8.385536 7.272906 7.202632 27 C 6.038958 12.024802 9.401066 8.610642 8.532200 28 C 6.743394 12.236895 9.259629 9.102871 9.041415 29 C 6.300851 11.308617 8.062539 8.381100 8.347937 30 C 4.997368 10.053690 6.860061 7.001915 6.985360 31 C 8.165469 13.545680 10.504687 10.525857 10.456584 32 H 8.270154 5.376211 5.223934 5.589573 6.057051 33 H 5.028976 5.671879 5.465385 2.679983 3.333113 34 H 4.751450 2.554159 4.517371 2.435495 1.977628 35 H 8.056510 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178626 3.367588 3.651360 37 H 2.408642 9.184598 7.625523 5.178840 5.085916 38 H 4.370201 10.875479 8.763542 7.111133 7.026809 39 H 6.720706 12.874302 10.421995 9.388388 9.293450 40 H 7.134543 11.669073 8.200328 9.014010 8.992987 41 H 4.953860 9.390036 5.925997 6.578301 6.593459 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521754 14.280857 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317736 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671923 12.096171 14 C 4.258226 3.349582 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032417 16 C 4.138215 3.715471 3.436217 5.577527 12.896521 17 C 4.756821 4.279628 4.388954 6.618366 13.692380 18 C 5.456779 4.463521 4.868057 6.858605 13.672665 19 C 5.526204 4.016468 4.465336 6.150826 12.900640 20 C 4.936101 3.326328 3.467301 5.038279 12.098098 21 C 5.697710 4.544258 3.747711 2.370785 9.902420 22 C 6.696496 5.792449 4.838673 1.340268 8.877944 23 C 8.456067 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970932 6.994216 1.333311 6.837731 25 C 10.265731 9.271692 8.355295 2.431163 5.370377 26 C 11.274055 10.441440 9.441323 3.705030 4.818494 27 C 12.588215 11.656613 10.705369 4.844057 3.498974 28 C 12.977906 11.827915 10.999130 5.044082 2.586973 29 C 12.119274 10.814859 10.088674 4.204645 3.500544 30 C 10.751454 9.498108 8.740241 2.823604 4.818385 31 C 14.380226 13.175637 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048784 34 H 3.986426 4.119105 3.586371 5.783665 13.121937 35 H 6.248041 5.345277 5.864589 7.790649 14.360265 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659215 3.329790 7.685730 38 H 11.133199 10.508592 9.417442 4.060040 5.615702 39 H 13.393074 12.563427 11.562102 5.803322 3.480411 40 H 12.605079 11.152326 10.535752 4.841763 3.482130 41 H 10.143399 8.745955 8.096388 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749445 11.939635 43 H 4.000227 3.234138 2.078040 4.615479 11.876849 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982358 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554653 1.394138 17 C 4.484046 4.662722 4.679594 3.816507 2.384691 18 C 4.846519 5.426306 5.059813 4.341660 2.786182 19 C 4.737685 5.332205 4.409653 3.853986 2.430857 20 C 4.279147 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604312 2.498566 1.472145 2.424082 22 C 6.771821 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612907 4.708323 5.823905 24 C 8.970258 7.611200 5.671975 4.773423 5.745353 25 C 10.326426 9.036633 6.992265 6.141007 7.019360 26 C 11.445219 10.012348 8.103791 7.268107 8.220359 27 C 12.703496 11.332634 9.339150 8.525808 9.414735 28 C 12.949469 11.760820 9.600893 8.809953 9.569103 29 C 11.978212 10.949326 8.689272 7.912452 8.565510 30 C 10.639349 9.579434 7.350085 6.542335 7.238000 31 C 14.319131 13.168333 10.973053 10.203267 10.921851 32 H 1.077315 3.125852 4.441174 5.198653 4.726540 33 H 3.142787 1.075936 2.841078 3.309878 3.996332 34 H 4.281571 3.495618 3.790399 2.785577 2.174601 35 H 5.599836 6.360383 6.128565 5.423402 3.867577 36 H 5.842382 5.198220 2.903997 2.186729 2.666008 37 H 9.629015 7.919358 6.519951 5.651815 6.783940 38 H 11.431146 9.853907 8.140489 7.309867 8.352745 39 H 13.577065 12.121200 10.214496 9.408617 10.341060 40 H 12.355927 11.481618 9.144057 8.407531 8.939553 41 H 9.922681 9.027014 6.720267 5.935695 6.508204 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384317 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270481 2.989619 22 C 4.493589 5.663694 6.080707 5.486726 4.280964 23 C 6.428905 7.626259 8.221021 7.785523 6.640192 24 C 6.542743 7.631287 7.995664 7.390471 6.288646 25 C 7.847274 8.848306 9.094596 8.426517 7.403394 26 C 8.958364 9.997018 10.337672 9.740019 8.707107 27 C 10.182777 11.159389 11.410311 10.767124 9.791407 28 C 10.424238 11.299708 11.381116 10.642125 9.749584 29 C 9.493085 10.303407 10.270045 9.458858 8.609901 30 C 8.170642 9.037069 9.070512 8.278986 7.361042 31 C 11.782923 12.611073 12.632061 11.872368 11.032867 32 H 4.727757 4.846375 5.039514 5.006925 4.811607 33 H 4.037215 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285103 8.489985 9.163073 8.797465 7.665735 38 H 8.994247 10.101189 10.579189 10.071947 8.995308 39 H 11.057544 12.058769 12.370260 11.770187 10.782692 40 H 9.912303 10.625196 10.452801 9.575850 8.819583 41 H 7.512309 8.309446 8.229433 7.363757 6.486496 42 H 4.061179 5.005282 5.089754 4.185942 2.943367 43 H 4.396195 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810814 9.939996 11.273082 33 H 4.633601 5.291902 6.671388 7.268043 8.717079 34 H 3.878303 4.599223 6.239528 6.582533 7.949904 35 H 6.009764 7.078480 9.169506 8.913318 9.953573 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704208 2.736298 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936689 6.178683 5.902569 4.610848 3.394545 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052693 5.870765 7.065939 43 H 2.813538 3.527638 5.234286 5.434538 6.756275 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425569 13.664836 13.857838 12.840415 11.518111 33 H 9.579766 10.930234 11.475752 10.773866 9.402841 34 H 8.945664 10.224694 10.606020 9.788264 8.446698 35 H 11.192889 12.221518 12.140944 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291630 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261412 9.411302 9.524875 8.513819 7.228499 43 H 7.754835 9.008837 9.374914 8.573764 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895372 4.154507 0.000000 34 H 11.991125 5.008485 3.572957 0.000000 35 H 13.349776 5.625614 7.021495 4.248786 0.000000 36 H 8.610133 6.652792 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293941 6.987275 10.096628 38 H 4.566940 12.445146 9.316424 8.852747 11.461421 39 H 2.665372 14.559110 11.653176 11.031305 13.182598 40 H 2.667078 13.164609 11.393564 10.307142 11.139358 41 H 4.583048 10.753883 8.960844 7.902116 9.012174 42 H 10.848034 4.578869 3.826707 4.525871 6.123333 43 H 10.750998 5.144652 2.779335 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201861 0.000000 39 H 8.302224 4.645081 2.446209 0.000000 40 H 6.530714 6.313264 4.945996 4.292119 0.000000 41 H 4.103807 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021412 8.427020 10.338656 8.855875 43 H 3.372204 6.053393 7.702996 9.823600 9.109507 41 42 43 41 H 0.000000 42 H 6.496415 0.000000 43 H 6.741073 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982119898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630199292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000005 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2896 847. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 4 cycles NFock= 4 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 -0.000001071 -0.000000226 -0.000000524 2 9 -0.000001826 0.000002673 0.000000664 3 9 0.000000860 -0.000000005 0.000000344 4 8 -0.000001553 0.000000084 -0.000000575 5 1 -0.000001690 0.000000651 -0.000000331 6 7 -0.000002440 -0.000000340 -0.000001164 7 7 -0.000000959 -0.000000552 -0.000000669 8 7 -0.000001259 -0.000000707 -0.000000874 9 7 0.000000648 -0.000000284 0.000000108 10 7 0.000003705 -0.000000752 0.000001085 11 6 -0.000001693 -0.000000349 -0.000000853 12 6 -0.000002182 -0.000000550 -0.000001136 13 6 -0.000000687 -0.000000858 -0.000000693 14 6 -0.000000729 -0.000000064 -0.000000295 15 6 -0.000000557 0.000000701 0.000000154 16 6 -0.000001270 0.000001385 0.000000207 17 6 -0.000001137 0.000002036 0.000000611 18 6 -0.000000342 0.000002019 0.000000922 19 6 0.000000365 0.000001417 0.000000856 20 6 0.000000211 0.000000692 0.000000456 21 6 0.000000013 -0.000000171 -0.000000067 22 6 -0.000000060 -0.000000207 -0.000000145 23 6 -0.000000473 -0.000000364 -0.000000404 24 6 0.000000430 -0.000000365 -0.000000020 25 6 0.000001131 -0.000000448 0.000000203 26 6 0.000000931 -0.000000587 0.000000069 27 6 0.000001592 -0.000000629 0.000000297 28 6 0.000002463 -0.000000616 0.000000662 29 6 0.000002651 -0.000000494 0.000000835 30 6 0.000001993 -0.000000404 0.000000586 31 6 0.000003157 -0.000000709 0.000000836 32 1 -0.000001672 -0.000000203 -0.000000771 33 1 -0.000002561 -0.000000626 -0.000001339 34 1 -0.000001923 0.000001403 -0.000000034 35 1 -0.000000254 0.000002614 0.000001254 36 1 0.000000682 -0.000000191 0.000000173 37 1 -0.000000801 -0.000000409 -0.000000535 38 1 0.000000269 -0.000000637 -0.000000227 39 1 0.000001446 -0.000000766 0.000000167 40 1 0.000003336 -0.000000444 0.000001093 41 1 0.000002142 -0.000000298 0.000000693 42 1 -0.000000011 -0.000001067 -0.000000562 43 1 -0.000000873 -0.000001354 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001147 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 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 Trust test= 0.00D+00 RLast= 9.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00340 0.00519 0.00612 0.01002 Eigenvalues --- 0.01169 0.01346 0.01517 0.01617 0.01840 Eigenvalues --- 0.01869 0.01887 0.01950 0.02082 0.02119 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02230 0.02253 0.02256 0.02267 Eigenvalues --- 0.02289 0.02376 0.02480 0.02491 0.02501 Eigenvalues --- 0.02646 0.03577 0.04667 0.05332 0.05509 Eigenvalues --- 0.05737 0.06349 0.06477 0.07193 0.07405 Eigenvalues --- 0.07943 0.08345 0.09168 0.11932 0.12756 Eigenvalues --- 0.14521 0.15768 0.15906 0.15966 0.15988 Eigenvalues --- 0.16003 0.16006 0.16015 0.16061 0.16095 Eigenvalues --- 0.16126 0.16540 0.19794 0.21896 0.22148 Eigenvalues --- 0.22918 0.23019 0.23085 0.23660 0.23807 Eigenvalues --- 0.23896 0.24284 0.24507 0.24897 0.25028 Eigenvalues --- 0.25101 0.25636 0.25650 0.25845 0.26234 Eigenvalues --- 0.28428 0.28695 0.32812 0.33887 0.34730 Eigenvalues --- 0.34925 0.35429 0.35522 0.35784 0.35841 Eigenvalues --- 0.35876 0.35921 0.35960 0.36109 0.36290 Eigenvalues --- 0.36337 0.36480 0.36791 0.38423 0.40687 Eigenvalues --- 0.41153 0.41492 0.42202 0.42443 0.42967 Eigenvalues --- 0.43842 0.45392 0.45723 0.46227 0.46668 Eigenvalues --- 0.47033 0.47224 0.47443 0.48739 0.49817 Eigenvalues --- 0.49899 0.52008 0.52234 0.52537 0.53270 Eigenvalues --- 0.54100 0.54959 0.55901 0.56773 0.57697 Eigenvalues --- 0.60499 0.67786 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.33287019D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.27830086D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 -0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 -0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 -0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 -0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 -0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 -0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00000 0.00000 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06511 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08772 0.00000 0.00000 0.00004 0.00004 -3.08768 D80 0.05493 0.00000 0.00000 0.00004 0.00004 0.05497 D81 0.06430 0.00000 0.00000 0.00004 0.00004 0.06434 D82 -3.07623 0.00000 0.00000 0.00004 0.00004 -3.07619 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.752730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233640 5.343577 7.762203 2 9 0 -0.195004 7.364031 1.413499 3 9 0 2.992389 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812930 5.707975 5.018619 6 7 0 4.877357 6.224743 1.532656 7 7 0 4.821745 8.232504 2.564234 8 7 0 4.703580 7.230615 3.463414 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131953 9.170408 15.925523 11 6 0 4.927001 7.576955 1.426767 12 6 0 4.727070 6.045699 2.829492 13 6 0 4.438114 7.513931 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056954 4.146568 16 6 0 1.276797 7.345984 3.236652 17 6 0 0.554177 8.056437 2.295777 18 6 0 0.536897 9.448123 2.272036 19 6 0 1.343648 10.154690 3.147394 20 6 0 2.096039 9.442714 4.037461 21 6 0 2.588071 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795005 5.502431 9.373726 24 6 0 1.660192 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082955 6.438476 12.146842 27 6 0 0.720080 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744146 9.176235 12.536390 30 6 0 1.106445 8.695369 11.293295 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488460 33 1 0 4.635390 5.108560 3.350072 34 1 0 1.258707 6.267358 3.204522 35 1 0 -0.149969 9.934354 1.585585 36 1 0 2.596415 8.894749 6.619573 37 1 0 1.645789 4.628383 9.985824 38 1 0 1.215818 5.375042 12.012108 39 1 0 0.570259 6.222234 14.214257 40 1 0 0.610904 10.236201 12.694815 41 1 0 1.259091 9.376212 10.469386 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024270 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091304 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446483 4.551717 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472481 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320969 14.624152 11.546221 11.681617 11.607393 11 C 7.237398 5.126446 4.671772 4.576501 5.108026 12 C 5.571518 5.288653 4.851072 3.002347 3.660402 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694329 22 C 1.766752 6.669971 4.152148 2.852526 2.983031 23 C 1.677689 8.413733 6.561451 4.408488 4.359992 24 C 2.557174 8.555175 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037236 6.335983 6.299529 26 C 4.663468 10.848709 8.385532 7.272906 7.202643 27 C 6.038957 12.024833 9.401064 8.610642 8.532210 28 C 6.743393 12.236911 9.259629 9.102871 9.041418 29 C 6.300850 11.308616 8.062542 8.381100 8.347934 30 C 4.997368 10.053685 6.860064 7.001914 6.985356 31 C 8.165468 13.545697 10.504688 10.525857 10.456587 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028970 5.671876 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056516 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184609 7.625522 5.178840 5.085920 38 H 4.370199 10.875524 8.763536 7.111133 7.026826 39 H 6.720705 12.874344 10.421991 9.388388 9.293463 40 H 7.134543 11.669059 8.200333 9.014009 8.992979 41 H 4.953860 9.390013 5.926003 6.578300 6.593448 42 H 4.884834 6.213997 2.329873 3.293156 4.059179 43 H 3.906534 6.636973 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032424 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756821 4.279628 4.388953 6.618373 13.692395 18 C 5.456780 4.463523 4.868056 6.858612 13.672681 19 C 5.526207 4.016470 4.465336 6.150831 12.900651 20 C 4.936103 3.326331 3.467302 5.038281 12.098104 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877944 23 C 8.456063 7.936223 6.810155 2.298175 7.751985 24 C 8.845825 7.970930 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827913 10.999127 5.044082 2.586973 29 C 12.119278 10.814866 10.088679 4.204647 3.500544 30 C 10.751457 9.498115 8.740247 2.823605 4.818385 31 C 14.380224 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048778 34 H 3.986425 4.119104 3.586369 5.783671 13.121947 35 H 6.248041 5.345278 5.864588 7.790657 14.360285 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133184 10.508574 9.417421 4.060038 5.615702 39 H 13.393062 12.563414 11.562085 5.803321 3.480411 40 H 12.605086 11.152338 10.535763 4.841765 3.482130 41 H 10.143409 8.745970 8.096402 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615474 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709569 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846521 5.426306 5.059812 4.341660 2.786182 19 C 4.737689 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498566 1.472145 2.424084 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612902 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992260 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760816 9.600888 8.809953 9.569108 29 C 11.978218 10.949329 8.689277 7.912454 8.565510 30 C 10.639355 9.579438 7.350091 6.542337 7.237999 31 C 14.319131 13.168329 10.973048 10.203268 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599838 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431131 9.853888 8.140464 7.309863 8.352758 39 H 13.577054 12.121185 10.214476 9.408615 10.341072 40 H 12.355937 11.481625 9.144069 8.407534 8.939551 41 H 9.922693 9.027024 6.720284 5.935699 6.508197 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676433 4.973200 4.270483 2.989620 22 C 4.493593 5.663698 6.080712 5.486729 4.280966 23 C 6.428912 7.626268 8.221029 7.785529 6.640194 24 C 6.542750 7.631296 7.995673 7.390477 6.288649 25 C 7.847282 8.848317 9.094607 8.426525 7.403398 26 C 8.958383 9.997044 10.337696 9.740035 8.707115 27 C 10.182796 11.159414 11.410336 10.767141 9.791415 28 C 10.424248 11.299721 11.381129 10.642135 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037065 9.070509 8.278984 7.361042 31 C 11.782933 12.611087 12.632076 11.872379 11.032873 32 H 4.727758 4.846377 5.039517 5.006929 4.811612 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489994 9.163082 8.797471 7.665738 38 H 8.994274 10.101224 10.579222 10.071968 8.995318 39 H 11.057569 12.058803 12.370292 11.770209 10.782703 40 H 9.912296 10.625185 10.452792 9.575845 8.819582 41 H 7.512295 8.309427 8.229415 7.363745 6.486491 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204104 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291899 6.671382 7.268037 8.717073 34 H 3.878305 4.599227 6.239536 6.582541 7.949913 35 H 6.009767 7.078485 9.169516 8.913329 9.953587 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827514 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044686 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052689 5.870760 7.065934 43 H 2.813537 3.527634 5.234278 5.434530 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857838 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773867 9.402843 34 H 8.945684 10.224714 10.606030 9.788263 8.446695 35 H 11.192919 12.221548 12.140961 11.013370 9.866777 36 H 6.234945 7.305254 7.293862 6.206355 4.909525 37 H 2.874581 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524870 8.513827 7.228509 43 H 7.754811 9.008815 9.374905 8.573769 7.248286 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991135 5.008485 3.572953 0.000000 35 H 13.349795 5.625616 7.021493 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511676 5.827902 37 H 6.580291 10.667145 7.293935 6.987283 10.096638 38 H 4.566941 12.445134 9.316403 8.852776 11.461462 39 H 2.665372 14.559101 11.653158 11.031331 13.182638 40 H 2.667078 13.164620 11.393569 10.307134 11.139346 41 H 4.583048 10.753896 8.960853 7.902102 9.012153 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585880 2.201863 0.000000 39 H 8.302221 4.645081 2.446210 0.000000 40 H 6.530720 6.313259 4.945996 4.292119 0.000000 41 H 4.103815 4.788032 4.288500 4.944303 2.472299 42 H 2.671267 7.021408 8.426991 10.338633 8.855892 43 H 3.372203 6.053387 7.702958 9.823569 9.109522 41 42 43 41 H 0.000000 42 H 6.496438 0.000000 43 H 6.741096 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355671 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980360295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628439708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3049 2902. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001056 -0.000000254 -0.000000547 2 9 -0.000001822 0.000002680 0.000000676 3 9 0.000000859 0.000000006 0.000000347 4 8 -0.000001572 0.000000083 -0.000000590 5 1 -0.000001687 0.000000643 -0.000000329 6 7 -0.000002495 -0.000000351 -0.000001139 7 7 -0.000000942 -0.000000539 -0.000000666 8 7 -0.000001299 -0.000000674 -0.000000854 9 7 0.000000643 -0.000000291 0.000000108 10 7 0.000003695 -0.000000752 0.000001082 11 6 -0.000001680 -0.000000358 -0.000000835 12 6 -0.000002119 -0.000000573 -0.000001184 13 6 -0.000000680 -0.000000862 -0.000000732 14 6 -0.000000683 -0.000000040 -0.000000335 15 6 -0.000000575 0.000000695 0.000000150 16 6 -0.000001264 0.000001388 0.000000232 17 6 -0.000001142 0.000001998 0.000000600 18 6 -0.000000338 0.000002049 0.000000923 19 6 0.000000367 0.000001419 0.000000856 20 6 0.000000199 0.000000671 0.000000448 21 6 -0.000000001 -0.000000126 -0.000000048 22 6 -0.000000083 -0.000000200 -0.000000136 23 6 -0.000000468 -0.000000349 -0.000000372 24 6 0.000000457 -0.000000374 -0.000000026 25 6 0.000001116 -0.000000465 0.000000207 26 6 0.000000929 -0.000000586 0.000000068 27 6 0.000001582 -0.000000674 0.000000280 28 6 0.000002451 -0.000000594 0.000000683 29 6 0.000002677 -0.000000484 0.000000805 30 6 0.000001998 -0.000000388 0.000000592 31 6 0.000003166 -0.000000704 0.000000863 32 1 -0.000001681 -0.000000200 -0.000000765 33 1 -0.000002554 -0.000000623 -0.000001342 34 1 -0.000001914 0.000001398 -0.000000029 35 1 -0.000000251 0.000002611 0.000001261 36 1 0.000000678 -0.000000199 0.000000168 37 1 -0.000000803 -0.000000413 -0.000000542 38 1 0.000000247 -0.000000631 -0.000000222 39 1 0.000001433 -0.000000770 0.000000164 40 1 0.000003344 -0.000000438 0.000001095 41 1 0.000002156 -0.000000301 0.000000700 42 1 -0.000000012 -0.000001074 -0.000000562 43 1 -0.000000877 -0.000001355 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 DE= 4.00D-11 DEPred=-3.75D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00333 0.00514 0.00612 0.01004 Eigenvalues --- 0.01168 0.01343 0.01517 0.01616 0.01839 Eigenvalues --- 0.01871 0.01894 0.01943 0.02085 0.02119 Eigenvalues --- 0.02124 0.02167 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02256 0.02269 Eigenvalues --- 0.02292 0.02381 0.02479 0.02494 0.02501 Eigenvalues --- 0.02650 0.03579 0.04676 0.05317 0.05511 Eigenvalues --- 0.05720 0.06350 0.06471 0.07189 0.07402 Eigenvalues --- 0.07945 0.08347 0.09169 0.11943 0.12762 Eigenvalues --- 0.14519 0.15772 0.15905 0.15965 0.15988 Eigenvalues --- 0.16003 0.16006 0.16015 0.16061 0.16097 Eigenvalues --- 0.16126 0.16538 0.19763 0.21895 0.22156 Eigenvalues --- 0.22921 0.23017 0.23090 0.23657 0.23804 Eigenvalues --- 0.23886 0.24289 0.24515 0.24906 0.25032 Eigenvalues --- 0.25093 0.25647 0.25677 0.25846 0.26249 Eigenvalues --- 0.28447 0.28720 0.32825 0.33926 0.34735 Eigenvalues --- 0.34925 0.35422 0.35523 0.35784 0.35841 Eigenvalues --- 0.35876 0.35921 0.35960 0.36112 0.36295 Eigenvalues --- 0.36338 0.36482 0.36786 0.38361 0.40692 Eigenvalues --- 0.41149 0.41481 0.42210 0.42455 0.42967 Eigenvalues --- 0.43849 0.45395 0.45703 0.46227 0.46668 Eigenvalues --- 0.47039 0.47214 0.47441 0.48658 0.49838 Eigenvalues --- 0.49887 0.52014 0.52240 0.52537 0.53303 Eigenvalues --- 0.54082 0.54950 0.55843 0.56778 0.57706 Eigenvalues --- 0.60492 0.67765 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.31045963D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82060591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 -0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00004 -0.00004 -3.08772 D80 0.05497 -0.00000 0.00000 -0.00004 -0.00004 0.05493 D81 0.06434 -0.00000 0.00000 -0.00004 -0.00004 0.06430 D82 -3.07619 -0.00000 0.00000 -0.00004 -0.00004 -3.07623 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.784733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233658 5.343577 7.762207 2 9 0 -0.195013 7.364011 1.413514 3 9 0 2.992382 10.100954 4.849068 4 8 0 2.756188 5.899028 5.089614 5 1 0 1.812946 5.707970 5.018624 6 7 0 4.877354 6.224752 1.532650 7 7 0 4.821736 8.232514 2.564228 8 7 0 4.703582 7.230624 3.463409 9 7 0 1.900898 7.716474 8.766763 10 7 0 -0.131969 9.170412 15.925516 11 6 0 4.926990 7.576965 1.426760 12 6 0 4.727076 6.045708 2.829487 13 6 0 4.438120 7.513939 4.849066 14 6 0 2.942631 7.292082 5.172724 15 6 0 2.057946 8.056950 4.146572 16 6 0 1.276796 7.345975 3.236661 17 6 0 0.554169 8.056423 2.295788 18 6 0 0.536883 9.448109 2.272044 19 6 0 1.343634 10.154681 3.147397 20 6 0 2.096032 9.442710 4.037463 21 6 0 2.588079 7.820708 6.500149 22 6 0 2.231510 7.104678 7.621023 23 6 0 1.795018 5.502430 9.373729 24 6 0 1.660199 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082910 6.438473 12.146831 27 6 0 0.720031 6.909325 13.394825 28 6 0 0.548806 8.281883 13.593244 29 6 0 0.744186 9.176240 12.536397 30 6 0 1.106489 8.695373 11.293304 31 6 0 0.173182 8.772199 14.880765 32 1 0 5.050793 8.091610 0.488452 33 1 0 4.635406 5.108568 3.350067 34 1 0 1.258711 6.267348 3.204532 35 1 0 -0.149989 9.934335 1.585595 36 1 0 2.596419 8.894749 6.619574 37 1 0 1.645808 4.628382 9.985827 38 1 0 1.215736 5.375035 12.012089 39 1 0 0.570173 6.222230 14.214235 40 1 0 0.610977 10.236209 12.694830 41 1 0 1.259171 9.376218 10.469403 42 1 0 4.716442 8.544596 5.032576 43 1 0 5.024281 6.850041 5.480971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446481 4.551717 0.965013 0.000000 6 N 6.824440 5.200098 5.438445 4.154207 4.670084 7 N 6.485607 5.219791 3.472477 4.011137 4.631436 8 N 5.304822 5.311882 3.617602 2.865316 3.618418 9 N 2.598173 7.654237 4.714384 4.189994 4.253277 10 N 9.320970 14.624133 11.546220 11.681617 11.607389 11 C 7.237399 5.126445 4.671768 4.576500 5.108023 12 C 5.571521 5.288655 4.851071 3.002348 3.660402 13 C 4.249296 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517579 16 C 5.040412 2.343163 3.623949 2.777714 2.479094 17 C 6.329451 1.348745 4.079734 4.160374 3.809670 18 C 7.061736 2.369854 3.618941 5.045789 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816187 2.844126 2.389711 2.694329 22 C 1.766752 6.669965 4.152148 2.852527 2.983030 23 C 1.677689 8.413722 6.561452 4.408488 4.359989 24 C 2.557174 8.555163 6.030660 4.879780 4.868265 25 C 3.983348 9.782108 7.037237 6.335983 6.299526 26 C 4.663469 10.848677 8.385535 7.272906 7.202633 27 C 6.038958 12.024801 9.401066 8.610642 8.532201 28 C 6.743394 12.236894 9.259628 9.102871 9.041415 29 C 6.300851 11.308616 8.062538 8.381100 8.347937 30 C 4.997368 10.053689 6.860060 7.001915 6.985360 31 C 8.165469 13.545679 10.504686 10.525857 10.456584 32 H 8.270154 5.376208 5.223934 5.589572 6.057050 33 H 5.028976 5.671879 5.465386 2.679983 3.333114 34 H 4.751449 2.554159 4.517371 2.435494 1.977627 35 H 8.056511 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184598 7.625523 5.178840 5.085917 38 H 4.370201 10.875479 8.763541 7.111134 7.026810 39 H 6.720706 12.874302 10.421994 9.388388 9.293450 40 H 7.134543 11.669071 8.200327 9.014009 8.992986 41 H 4.953860 9.390035 5.925997 6.578300 6.593459 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885402 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280857 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671923 12.096171 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258943 3.189541 2.854630 4.635381 12.032417 16 C 4.138213 3.715470 3.436216 5.577527 12.896521 17 C 4.756819 4.279626 4.388953 6.618366 13.692379 18 C 5.456777 4.463520 4.868056 6.858605 13.672665 19 C 5.526203 4.016467 4.465335 6.150826 12.900640 20 C 4.936101 3.326328 3.467301 5.038278 12.098097 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838673 1.340268 8.877944 23 C 8.456066 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970932 6.994216 1.333311 6.837731 25 C 10.265730 9.271692 8.355295 2.431163 5.370377 26 C 11.274055 10.441441 9.441323 3.705030 4.818494 27 C 12.588215 11.656614 10.705369 4.844057 3.498974 28 C 12.977906 11.827915 10.999131 5.044082 2.586973 29 C 12.119274 10.814860 10.088675 4.204645 3.500544 30 C 10.751454 9.498108 8.740241 2.823603 4.818385 31 C 14.380226 13.175637 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604491 14.048785 34 H 3.986425 4.119104 3.586370 5.783665 13.121936 35 H 6.248039 5.345275 5.864587 7.790649 14.360266 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189531 8.840612 7.659215 3.329790 7.685730 38 H 11.133199 10.508592 9.417442 4.060040 5.615701 39 H 13.393074 12.563427 11.562102 5.803322 3.480411 40 H 12.605079 11.152326 10.535753 4.841763 3.482130 41 H 10.143399 8.745955 8.096388 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749445 11.939635 43 H 4.000227 3.234138 2.078040 4.615480 11.876849 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982358 3.592222 2.540391 1.555852 0.000000 16 C 4.080810 3.709571 3.552750 2.554652 1.394138 17 C 4.484044 4.662721 4.679594 3.816507 2.384691 18 C 4.846516 5.426306 5.059813 4.341660 2.786182 19 C 4.737684 5.332204 4.409653 3.853986 2.430857 20 C 4.279146 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505278 3.566563 2.556361 3.606766 23 C 8.790179 7.191607 5.612907 4.708323 5.823905 24 C 8.970258 7.611200 5.671975 4.773423 5.745353 25 C 10.326426 9.036634 6.992265 6.141007 7.019359 26 C 11.445219 10.012348 8.103791 7.268107 8.220359 27 C 12.703496 11.332635 9.339151 8.525808 9.414735 28 C 12.949469 11.760820 9.600894 8.809953 9.569102 29 C 11.978212 10.949326 8.689272 7.912452 8.565509 30 C 10.639349 9.579435 7.350085 6.542335 7.237999 31 C 14.319131 13.168334 10.973053 10.203267 10.921851 32 H 1.077315 3.125852 4.441174 5.198653 4.726539 33 H 3.142787 1.075936 2.841079 3.309878 3.996332 34 H 4.281570 3.495618 3.790399 2.785577 2.174601 35 H 5.599833 6.360381 6.128565 5.423402 3.867577 36 H 5.842382 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919358 6.519951 5.651815 6.783939 38 H 11.431146 9.853908 8.140490 7.309867 8.352745 39 H 13.577065 12.121201 10.214496 9.408617 10.341060 40 H 12.355927 11.481618 9.144057 8.407531 8.939552 41 H 9.922681 9.027014 6.720267 5.935695 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120014 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270482 2.989620 22 C 4.493589 5.663693 6.080708 5.486727 4.280964 23 C 6.428905 7.626259 8.221022 7.785524 6.640192 24 C 6.542743 7.631287 7.995665 7.390472 6.288645 25 C 7.847273 8.848306 9.094597 8.426518 7.403393 26 C 8.958364 9.997018 10.337672 9.740020 8.707107 27 C 10.182777 11.159389 11.410311 10.767125 9.791406 28 C 10.424237 11.299707 11.381116 10.642126 9.749584 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037068 9.070512 8.278986 7.361042 31 C 11.782922 12.611072 12.632061 11.872368 11.032867 32 H 4.727755 4.846373 5.039511 5.006923 4.811606 33 H 4.037215 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686624 37 H 7.285103 8.489985 9.163074 8.797466 7.665735 38 H 8.994247 10.101189 10.579189 10.071948 8.995308 39 H 11.057544 12.058769 12.370260 11.770188 10.782692 40 H 9.912302 10.625195 10.452801 9.575849 8.819582 41 H 7.512307 8.309445 8.229433 7.363756 6.486495 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810813 9.939995 11.273082 33 H 4.633601 5.291903 6.671388 7.268043 8.717080 34 H 3.878303 4.599223 6.239528 6.582533 7.949904 35 H 6.009765 7.078481 9.169507 8.913319 9.953574 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704209 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902569 4.610848 3.394545 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052693 5.870766 7.065939 43 H 2.813538 3.527638 5.234286 5.434538 6.756275 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840415 11.518111 33 H 9.579766 10.930235 11.475753 10.773867 9.402841 34 H 8.945663 10.224694 10.606020 9.788263 8.446697 35 H 11.192890 12.221519 12.140945 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291630 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261413 9.411303 9.524876 8.513820 7.228500 43 H 7.754836 9.008838 9.374914 8.573765 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895372 4.154506 0.000000 34 H 11.991124 5.008483 3.572957 0.000000 35 H 13.349777 5.625610 7.021495 4.248786 0.000000 36 H 8.610132 6.652792 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293941 6.987275 10.096629 38 H 4.566940 12.445146 9.316425 8.852747 11.461422 39 H 2.665372 14.559109 11.653176 11.031305 13.182599 40 H 2.667078 13.164608 11.393564 10.307141 11.139357 41 H 4.583047 10.753883 8.960845 7.902115 9.012173 42 H 10.848034 4.578870 3.826707 4.525871 6.123333 43 H 10.750999 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201861 0.000000 39 H 8.302224 4.645082 2.446209 0.000000 40 H 6.530714 6.313264 4.945996 4.292119 0.000000 41 H 4.103807 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021412 8.427020 10.338656 8.855876 43 H 3.372204 6.053393 7.702997 9.823601 9.109508 41 42 43 41 H 0.000000 42 H 6.496416 0.000000 43 H 6.741074 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982506089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630585467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3231 1774. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001073 -0.000000189 -0.000000560 2 9 -0.000001818 0.000002673 0.000000652 3 9 0.000000801 -0.000000073 0.000000281 4 8 -0.000001504 0.000000056 -0.000000564 5 1 -0.000001716 0.000000663 -0.000000319 6 7 -0.000002358 -0.000000320 -0.000001212 7 7 -0.000000995 -0.000000556 -0.000000656 8 7 -0.000001204 -0.000000753 -0.000000937 9 7 0.000000661 -0.000000244 0.000000078 10 7 0.000003723 -0.000000761 0.000001059 11 6 -0.000001722 -0.000000341 -0.000000871 12 6 -0.000002271 -0.000000512 -0.000001033 13 6 -0.000000696 -0.000000857 -0.000000645 14 6 -0.000000771 -0.000000064 -0.000000253 15 6 -0.000000546 0.000000711 0.000000150 16 6 -0.000001284 0.000001392 0.000000174 17 6 -0.000001138 0.000002101 0.000000627 18 6 -0.000000325 0.000001994 0.000000938 19 6 0.000000342 0.000001300 0.000000851 20 6 0.000000296 0.000000808 0.000000511 21 6 0.000000045 -0.000000188 -0.000000186 22 6 -0.000000043 -0.000000252 -0.000000113 23 6 -0.000000473 -0.000000379 -0.000000402 24 6 0.000000384 -0.000000377 0.000000061 25 6 0.000001147 -0.000000419 0.000000190 26 6 0.000000930 -0.000000588 0.000000060 27 6 0.000001603 -0.000000628 0.000000288 28 6 0.000002485 -0.000000644 0.000000612 29 6 0.000002646 -0.000000486 0.000000832 30 6 0.000002005 -0.000000432 0.000000565 31 6 0.000003106 -0.000000670 0.000000937 32 1 -0.000001666 -0.000000205 -0.000000782 33 1 -0.000002573 -0.000000636 -0.000001337 34 1 -0.000001936 0.000001400 -0.000000041 35 1 -0.000000262 0.000002624 0.000001256 36 1 0.000000679 -0.000000164 0.000000190 37 1 -0.000000803 -0.000000428 -0.000000516 38 1 0.000000275 -0.000000650 -0.000000239 39 1 0.000001442 -0.000000775 0.000000178 40 1 0.000003334 -0.000000435 0.000001096 41 1 0.000002139 -0.000000293 0.000000691 42 1 -0.000000007 -0.000001047 -0.000000560 43 1 -0.000000858 -0.000001356 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -1.46D-11 DEPred=-3.78D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00342 0.00520 0.00615 0.00995 Eigenvalues --- 0.01170 0.01345 0.01517 0.01617 0.01840 Eigenvalues --- 0.01870 0.01886 0.01952 0.02081 0.02119 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02230 0.02253 0.02256 0.02267 Eigenvalues --- 0.02288 0.02378 0.02480 0.02492 0.02501 Eigenvalues --- 0.02652 0.03578 0.04675 0.05332 0.05510 Eigenvalues --- 0.05735 0.06364 0.06501 0.07209 0.07402 Eigenvalues --- 0.07948 0.08344 0.09163 0.11934 0.12758 Eigenvalues --- 0.14456 0.15774 0.15906 0.15966 0.15988 Eigenvalues --- 0.16003 0.16006 0.16015 0.16063 0.16094 Eigenvalues --- 0.16126 0.16544 0.19794 0.21856 0.22130 Eigenvalues --- 0.22909 0.23016 0.23090 0.23671 0.23809 Eigenvalues --- 0.23888 0.24294 0.24531 0.24900 0.25028 Eigenvalues --- 0.25104 0.25639 0.25701 0.25846 0.26253 Eigenvalues --- 0.28453 0.28739 0.32823 0.33896 0.34726 Eigenvalues --- 0.34926 0.35433 0.35523 0.35784 0.35842 Eigenvalues --- 0.35876 0.35921 0.35960 0.36115 0.36301 Eigenvalues --- 0.36345 0.36480 0.36789 0.38413 0.40700 Eigenvalues --- 0.41152 0.41493 0.42234 0.42473 0.42967 Eigenvalues --- 0.43842 0.45393 0.45734 0.46230 0.46674 Eigenvalues --- 0.47041 0.47207 0.47453 0.48601 0.49846 Eigenvalues --- 0.49879 0.52012 0.52244 0.52542 0.53311 Eigenvalues --- 0.54061 0.54950 0.55867 0.56778 0.57727 Eigenvalues --- 0.60498 0.67731 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.13528970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.64755351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08772 0.00000 0.00000 0.00005 0.00005 -3.08768 D80 0.05493 0.00000 0.00000 0.00005 0.00005 0.05498 D81 0.06430 0.00000 0.00000 0.00005 0.00005 0.06435 D82 -3.07623 0.00000 0.00000 0.00005 0.00005 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.089850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233638 5.343577 7.762203 2 9 0 -0.195003 7.364033 1.413498 3 9 0 2.992390 10.100953 4.849071 4 8 0 2.756172 5.899028 5.089612 5 1 0 1.812928 5.707976 5.018618 6 7 0 4.877356 6.224741 1.532657 7 7 0 4.821746 8.232503 2.564235 8 7 0 4.703580 7.230613 3.463415 9 7 0 1.900891 7.716475 8.766762 10 7 0 -0.131952 9.170407 15.925524 11 6 0 4.927001 7.576953 1.426767 12 6 0 4.727069 6.045697 2.829493 13 6 0 4.438114 7.513930 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056955 4.146568 16 6 0 1.276797 7.345986 3.236651 17 6 0 0.554178 8.056439 2.295776 18 6 0 0.536899 9.448125 2.272035 19 6 0 1.343650 10.154691 3.147393 20 6 0 2.096040 9.442715 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231498 7.104678 7.621021 23 6 0 1.795003 5.502431 9.373726 24 6 0 1.660191 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082961 6.438476 12.146844 27 6 0 0.720086 6.909327 13.394839 28 6 0 0.548813 8.281881 13.593248 29 6 0 0.744140 9.176234 12.536389 30 6 0 1.106439 8.695369 11.293293 31 6 0 0.173194 8.772196 14.880771 32 1 0 5.050813 8.091598 0.488460 33 1 0 4.635388 5.108558 3.350072 34 1 0 1.258706 6.267359 3.204522 35 1 0 -0.149966 9.934357 1.585583 36 1 0 2.596415 8.894749 6.619573 37 1 0 1.645787 4.628383 9.985824 38 1 0 1.215829 5.375042 12.012111 39 1 0 0.570270 6.222235 14.214260 40 1 0 0.610894 10.236200 12.694813 41 1 0 1.259080 9.376211 10.469383 42 1 0 4.716441 8.544585 5.032582 43 1 0 5.024269 6.850029 5.480979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446483 4.551717 0.965013 0.000000 6 N 6.824437 5.200097 5.438448 4.154208 4.670085 7 N 6.485605 5.219790 3.472481 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320968 14.624154 11.546222 11.681617 11.607393 11 C 7.237398 5.126446 4.671772 4.576501 5.108025 12 C 5.571517 5.288653 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694329 22 C 1.766752 6.669972 4.152148 2.852526 2.983031 23 C 1.677689 8.413734 6.561451 4.408488 4.359992 24 C 2.557174 8.555176 6.030659 4.879780 4.868268 25 C 3.983347 9.782123 7.037237 6.335983 6.299529 26 C 4.663468 10.848713 8.385532 7.272906 7.202644 27 C 6.038957 12.024837 9.401064 8.610642 8.532211 28 C 6.743393 12.236913 9.259629 9.102870 9.041419 29 C 6.300850 11.308615 8.062542 8.381100 8.347933 30 C 4.997368 10.053684 6.860065 7.001914 6.985355 31 C 8.165468 13.545698 10.504688 10.525857 10.456588 32 H 8.270153 5.376210 5.223939 5.589574 6.057053 33 H 5.028970 5.671875 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184610 7.625523 5.178840 5.085921 38 H 4.370199 10.875529 8.763535 7.111133 7.026828 39 H 6.720705 12.874349 10.421991 9.388388 9.293465 40 H 7.134542 11.669057 8.200334 9.014009 8.992978 41 H 4.953860 9.390010 5.926004 6.578299 6.593446 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635385 12.032424 16 C 4.138214 3.715471 3.436215 5.577533 12.896533 17 C 4.756820 4.279627 4.388953 6.618374 13.692396 18 C 5.456780 4.463522 4.868056 6.858613 13.672683 19 C 5.526206 4.016470 4.465336 6.150831 12.900653 20 C 4.936103 3.326331 3.467302 5.038282 12.098105 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456063 7.936223 6.810155 2.298175 7.751984 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265727 9.271690 8.355291 2.431163 5.370376 26 C 11.274045 10.441429 9.441308 3.705029 4.818494 27 C 12.588206 11.656603 10.705356 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119278 10.814867 10.088680 4.204647 3.500544 30 C 10.751458 9.498116 8.740248 2.823605 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986424 4.119103 3.586369 5.783672 13.121948 35 H 6.248041 5.345277 5.864588 7.790658 14.360287 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133182 10.508572 9.417418 4.060037 5.615702 39 H 13.393060 12.563412 11.562083 5.803321 3.480411 40 H 12.605088 11.152340 10.535765 4.841765 3.482130 41 H 10.143410 8.745972 8.096404 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615473 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484046 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426306 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498566 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612902 4.708323 5.823909 24 C 8.970256 7.611196 5.671969 4.773422 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019365 26 C 11.445209 10.012334 8.103773 7.268105 8.220370 27 C 12.703488 11.332622 9.339134 8.525806 9.414746 28 C 12.949468 11.760815 9.600888 8.809953 9.569109 29 C 11.978218 10.949329 8.689278 7.912454 8.565510 30 C 10.639356 9.579438 7.350093 6.542337 7.237999 31 C 14.319131 13.168328 10.973048 10.203268 10.921858 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919353 6.519946 5.651815 6.783944 38 H 11.431129 9.853886 8.140461 7.309862 8.352759 39 H 13.577052 12.121183 10.214473 9.408614 10.341074 40 H 12.355939 11.481627 9.144071 8.407534 8.939550 41 H 9.922695 9.027026 6.720287 5.935699 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676433 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080712 5.486730 4.280966 23 C 6.428912 7.626269 8.221030 7.785529 6.640195 24 C 6.542751 7.631297 7.995674 7.390478 6.288649 25 C 7.847283 8.848318 9.094609 8.426526 7.403398 26 C 8.958386 9.997047 10.337699 9.740037 8.707116 27 C 10.182798 11.159417 11.410339 10.767143 9.791417 28 C 10.424249 11.299722 11.381131 10.642137 9.749591 29 C 9.493084 10.303405 10.270045 9.458860 8.609903 30 C 8.170639 9.037064 9.070508 8.278984 7.361042 31 C 11.782934 12.611088 12.632078 11.872381 11.032874 32 H 4.727758 4.846376 5.039516 5.006929 4.811612 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285111 8.489995 9.163083 8.797471 7.665738 38 H 8.994277 10.101229 10.579226 10.071971 8.995320 39 H 11.057572 12.058807 12.370296 11.770212 10.782705 40 H 9.912294 10.625184 10.452791 9.575844 8.819582 41 H 7.512292 8.309424 8.229413 7.363744 6.486490 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960200 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268037 8.717073 34 H 3.878305 4.599228 6.239536 6.582541 7.949914 35 H 6.009767 7.078486 9.169517 8.913330 9.953588 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184340 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465494 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065934 43 H 2.813536 3.527633 5.234277 5.434529 6.756265 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664830 13.857838 12.840423 11.518118 33 H 9.579750 10.930220 11.475745 10.773867 9.402843 34 H 8.945686 10.224716 10.606031 9.788262 8.446694 35 H 11.192922 12.221552 12.140963 11.013370 9.866777 36 H 6.234945 7.305254 7.293862 6.206356 4.909525 37 H 2.874581 4.204880 5.250230 5.291625 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261392 9.411284 9.524870 8.513828 7.228510 43 H 7.754808 9.008812 9.374904 8.573771 7.248288 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991136 5.008484 3.572952 0.000000 35 H 13.349797 5.625615 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580290 10.667145 7.293935 6.987284 10.096639 38 H 4.566941 12.445132 9.316400 8.852779 11.461467 39 H 2.665372 14.559099 11.653156 11.031334 13.182643 40 H 2.667078 13.164621 11.393570 10.307132 11.139345 41 H 4.583048 10.753897 8.960854 7.902099 9.012150 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750988 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585880 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530721 6.313259 4.945996 4.292119 0.000000 41 H 4.103816 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426987 10.338630 8.855894 43 H 3.372203 6.053386 7.702953 9.823565 9.109525 41 42 43 41 H 0.000000 42 H 6.496442 0.000000 43 H 6.741100 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980302984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628382392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1876 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1116 475. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001060 -0.000000258 -0.000000538 2 9 -0.000001823 0.000002678 0.000000674 3 9 0.000000878 0.000000017 0.000000366 4 8 -0.000001572 0.000000082 -0.000000598 5 1 -0.000001693 0.000000638 -0.000000328 6 7 -0.000002485 -0.000000348 -0.000001147 7 7 -0.000000946 -0.000000545 -0.000000661 8 7 -0.000001299 -0.000000671 -0.000000860 9 7 0.000000641 -0.000000289 0.000000112 10 7 0.000003695 -0.000000754 0.000001074 11 6 -0.000001681 -0.000000364 -0.000000832 12 6 -0.000002126 -0.000000561 -0.000001181 13 6 -0.000000677 -0.000000860 -0.000000733 14 6 -0.000000682 -0.000000028 -0.000000338 15 6 -0.000000562 0.000000664 0.000000168 16 6 -0.000001256 0.000001383 0.000000235 17 6 -0.000001145 0.000002007 0.000000597 18 6 -0.000000338 0.000002043 0.000000926 19 6 0.000000353 0.000001447 0.000000837 20 6 0.000000183 0.000000653 0.000000441 21 6 -0.000000002 -0.000000125 -0.000000053 22 6 -0.000000088 -0.000000204 -0.000000119 23 6 -0.000000459 -0.000000361 -0.000000393 24 6 0.000000467 -0.000000359 -0.000000033 25 6 0.000001110 -0.000000459 0.000000204 26 6 0.000000926 -0.000000591 0.000000072 27 6 0.000001576 -0.000000668 0.000000282 28 6 0.000002455 -0.000000601 0.000000678 29 6 0.000002682 -0.000000485 0.000000810 30 6 0.000001999 -0.000000390 0.000000588 31 6 0.000003166 -0.000000703 0.000000870 32 1 -0.000001681 -0.000000201 -0.000000765 33 1 -0.000002555 -0.000000625 -0.000001341 34 1 -0.000001915 0.000001400 -0.000000027 35 1 -0.000000250 0.000002609 0.000001263 36 1 0.000000676 -0.000000197 0.000000168 37 1 -0.000000805 -0.000000411 -0.000000547 38 1 0.000000246 -0.000000628 -0.000000220 39 1 0.000001433 -0.000000769 0.000000164 40 1 0.000003345 -0.000000436 0.000001096 41 1 0.000002158 -0.000000301 0.000000701 42 1 -0.000000011 -0.000001073 -0.000000562 43 1 -0.000000877 -0.000001356 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= -1.64D-11 DEPred=-5.09D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00333 0.00514 0.00613 0.00998 Eigenvalues --- 0.01168 0.01342 0.01517 0.01617 0.01840 Eigenvalues --- 0.01872 0.01894 0.01943 0.02086 0.02119 Eigenvalues --- 0.02124 0.02164 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02272 Eigenvalues --- 0.02294 0.02386 0.02479 0.02494 0.02501 Eigenvalues --- 0.02655 0.03581 0.04685 0.05316 0.05513 Eigenvalues --- 0.05717 0.06364 0.06479 0.07203 0.07403 Eigenvalues --- 0.07947 0.08347 0.09166 0.11948 0.12766 Eigenvalues --- 0.14479 0.15778 0.15905 0.15964 0.15987 Eigenvalues --- 0.16003 0.16006 0.16015 0.16061 0.16097 Eigenvalues --- 0.16127 0.16547 0.19767 0.21874 0.22149 Eigenvalues --- 0.22915 0.23014 0.23094 0.23661 0.23806 Eigenvalues --- 0.23881 0.24293 0.24535 0.24911 0.25035 Eigenvalues --- 0.25093 0.25656 0.25728 0.25847 0.26270 Eigenvalues --- 0.28467 0.28759 0.32837 0.33932 0.34738 Eigenvalues --- 0.34924 0.35425 0.35525 0.35784 0.35841 Eigenvalues --- 0.35876 0.35921 0.35960 0.36118 0.36305 Eigenvalues --- 0.36346 0.36480 0.36781 0.38355 0.40710 Eigenvalues --- 0.41151 0.41473 0.42217 0.42484 0.42967 Eigenvalues --- 0.43855 0.45402 0.45707 0.46230 0.46672 Eigenvalues --- 0.47046 0.47192 0.47449 0.48510 0.49834 Eigenvalues --- 0.49889 0.52019 0.52238 0.52539 0.53338 Eigenvalues --- 0.54035 0.54941 0.55804 0.56798 0.57710 Eigenvalues --- 0.60491 0.67676 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.30970112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95798506D-04 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 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 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2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 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0.00000 -0.00000 -0.00000 0.00798 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 -0.00000 0.00000 0.00000 0.00000 1.21169 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18759 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 0.00000 0.00000 0.00000 0.00000 1.01810 D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00005 -0.00005 -3.08773 D80 0.05498 -0.00000 0.00000 -0.00005 -0.00005 0.05493 D81 0.06435 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.734072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233659 5.343577 7.762207 2 9 0 -0.195014 7.364010 1.413516 3 9 0 2.992382 10.100954 4.849068 4 8 0 2.756190 5.899028 5.089615 5 1 0 1.812947 5.707970 5.018624 6 7 0 4.877354 6.224753 1.532649 7 7 0 4.821735 8.232515 2.564227 8 7 0 4.703582 7.230625 3.463408 9 7 0 1.900898 7.716474 8.766763 10 7 0 -0.131971 9.170412 15.925515 11 6 0 4.926988 7.576966 1.426759 12 6 0 4.727077 6.045709 2.829486 13 6 0 4.438121 7.513940 4.849066 14 6 0 2.942632 7.292082 5.172724 15 6 0 2.057946 8.056949 4.146572 16 6 0 1.276796 7.345974 3.236662 17 6 0 0.554168 8.056421 2.295789 18 6 0 0.536882 9.448107 2.272045 19 6 0 1.343633 10.154680 3.147398 20 6 0 2.096031 9.442709 4.037463 21 6 0 2.588080 7.820708 6.500149 22 6 0 2.231511 7.104678 7.621023 23 6 0 1.795020 5.502430 9.373729 24 6 0 1.660199 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082906 6.438473 12.146830 27 6 0 0.720026 6.909325 13.394823 28 6 0 0.548805 8.281884 13.593244 29 6 0 0.744190 9.176240 12.536398 30 6 0 1.106493 8.695373 11.293304 31 6 0 0.173181 8.772199 14.880765 32 1 0 5.050790 8.091611 0.488451 33 1 0 4.635408 5.108569 3.350067 34 1 0 1.258712 6.267347 3.204533 35 1 0 -0.149990 9.934333 1.585596 36 1 0 2.596420 8.894749 6.619574 37 1 0 1.645810 4.628382 9.985827 38 1 0 1.215729 5.375035 12.012088 39 1 0 0.570165 6.222229 14.214233 40 1 0 0.610984 10.236210 12.694831 41 1 0 1.259178 9.376218 10.469405 42 1 0 4.716443 8.544596 5.032575 43 1 0 5.024282 6.850042 5.480970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824440 5.200097 5.438445 4.154207 4.670083 7 N 6.485607 5.219790 3.472476 4.011137 4.631436 8 N 5.304823 5.311882 3.617602 2.865316 3.618418 9 N 2.598173 7.654236 4.714384 4.189994 4.253277 10 N 9.320970 14.624131 11.546219 11.681617 11.607389 11 C 7.237399 5.126444 4.671767 4.576500 5.108022 12 C 5.571522 5.288655 4.851071 3.002348 3.660402 13 C 4.249297 5.769872 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777714 2.479094 17 C 6.329451 1.348745 4.079734 4.160373 3.809670 18 C 7.061735 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816187 2.844126 2.389711 2.694329 22 C 1.766752 6.669965 4.152148 2.852527 2.983030 23 C 1.677689 8.413721 6.561452 4.408489 4.359989 24 C 2.557174 8.555162 6.030660 4.879780 4.868265 25 C 3.983348 9.782106 7.037237 6.335983 6.299526 26 C 4.663469 10.848674 8.385535 7.272906 7.202632 27 C 6.038958 12.024798 9.401066 8.610642 8.532200 28 C 6.743395 12.236893 9.259628 9.102871 9.041415 29 C 6.300851 11.308616 8.062537 8.381100 8.347937 30 C 4.997368 10.053690 6.860060 7.001915 6.985361 31 C 8.165469 13.545677 10.504686 10.525857 10.456584 32 H 8.270154 5.376207 5.223933 5.589572 6.057049 33 H 5.028977 5.671879 5.465386 2.679984 3.333114 34 H 4.751449 2.554159 4.517371 2.435494 1.977627 35 H 8.056510 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184597 7.625523 5.178840 5.085917 38 H 4.370201 10.875475 8.763542 7.111134 7.026809 39 H 6.720706 12.874298 10.421995 9.388388 9.293449 40 H 7.134543 11.669072 8.200326 9.014009 8.992987 41 H 4.953860 9.390036 5.925996 6.578300 6.593460 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906540 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521754 14.280857 13.507386 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671924 12.096172 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258943 3.189540 2.854630 4.635380 12.032416 16 C 4.138213 3.715470 3.436216 5.577526 12.896519 17 C 4.756818 4.279626 4.388953 6.618365 13.692378 18 C 5.456776 4.463519 4.868056 6.858605 13.672664 19 C 5.526203 4.016466 4.465335 6.150826 12.900639 20 C 4.936100 3.326327 3.467301 5.038278 12.098096 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970933 6.994216 1.333311 6.837731 25 C 10.265731 9.271692 8.355296 2.431163 5.370377 26 C 11.274056 10.441442 9.441325 3.705030 4.818494 27 C 12.588216 11.656614 10.705371 4.844057 3.498974 28 C 12.977907 11.827915 10.999131 5.044082 2.586973 29 C 12.119274 10.814859 10.088674 4.204645 3.500544 30 C 10.751453 9.498108 8.740241 2.823603 4.818385 31 C 14.380226 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604491 14.048786 34 H 3.986425 4.119103 3.586370 5.783664 13.121934 35 H 6.248037 5.345274 5.864587 7.790649 14.360264 36 H 6.181290 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840612 7.659216 3.329790 7.685730 38 H 11.133200 10.508594 9.417444 4.060040 5.615701 39 H 13.393075 12.563429 11.562104 5.803322 3.480411 40 H 12.605078 11.152325 10.535752 4.841763 3.482130 41 H 10.143398 8.745953 8.096387 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749446 11.939636 43 H 4.000227 3.234138 2.078040 4.615481 11.876851 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982357 3.592223 2.540391 1.555852 0.000000 16 C 4.080809 3.709571 3.552750 2.554652 1.394138 17 C 4.484043 4.662721 4.679594 3.816507 2.384690 18 C 4.846515 5.426305 5.059813 4.341660 2.786182 19 C 4.737683 5.332204 4.409653 3.853986 2.430857 20 C 4.279146 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566563 2.556361 3.606765 23 C 8.790179 7.191608 5.612908 4.708323 5.823904 24 C 8.970258 7.611201 5.671976 4.773423 5.745352 25 C 10.326426 9.036634 6.992266 6.141007 7.019359 26 C 11.445219 10.012349 8.103793 7.268107 8.220358 27 C 12.703497 11.332636 9.339152 8.525808 9.414734 28 C 12.949469 11.760821 9.600894 8.809953 9.569102 29 C 11.978211 10.949326 8.689272 7.912452 8.565509 30 C 10.639348 9.579435 7.350085 6.542334 7.237999 31 C 14.319131 13.168334 10.973054 10.203267 10.921850 32 H 1.077315 3.125852 4.441174 5.198652 4.726538 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281569 3.495618 3.790399 2.785577 2.174601 35 H 5.599832 6.360381 6.128564 5.423402 3.867577 36 H 5.842382 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919358 6.519951 5.651815 6.783939 38 H 11.431147 9.853910 8.140492 7.309868 8.352744 39 H 13.577066 12.121202 10.214498 9.408617 10.341059 40 H 12.355926 11.481618 9.144056 8.407530 8.939552 41 H 9.922680 9.027013 6.720266 5.935695 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270482 2.989620 22 C 4.493588 5.663693 6.080707 5.486726 4.280964 23 C 6.428904 7.626258 8.221021 7.785523 6.640191 24 C 6.542742 7.631286 7.995664 7.390471 6.288645 25 C 7.847273 8.848305 9.094596 8.426517 7.403393 26 C 8.958362 9.997016 10.337670 9.740018 8.707106 27 C 10.182775 11.159386 11.410309 10.767123 9.791406 28 C 10.424236 11.299706 11.381114 10.642125 9.749583 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037068 9.070512 8.278986 7.361042 31 C 11.782921 12.611071 12.632060 11.872367 11.032866 32 H 4.727754 4.846371 5.039509 5.006921 4.811606 33 H 4.037216 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842407 3.900373 2.686624 37 H 7.285102 8.489984 9.163073 8.797466 7.665735 38 H 8.994245 10.101186 10.579187 10.071946 8.995307 39 H 11.057541 12.058766 12.370257 11.770186 10.782691 40 H 9.912302 10.625195 10.452801 9.575850 8.819582 41 H 7.512308 8.309446 8.229434 7.363757 6.486495 42 H 4.061179 5.005282 5.089753 4.185942 2.943367 43 H 4.396194 5.619844 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092590 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502218 7.732785 9.810813 9.939995 11.273082 33 H 4.633602 5.291903 6.671389 7.268044 8.717081 34 H 3.878303 4.599222 6.239527 6.582532 7.949903 35 H 6.009765 7.078480 9.169506 8.913318 9.953573 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704209 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902569 4.610848 3.394545 41 H 4.465488 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052694 5.870766 7.065940 43 H 2.813538 3.527639 5.234287 5.434539 6.756276 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425569 13.664837 13.857838 12.840414 11.518110 33 H 9.579768 10.930237 11.475754 10.773867 9.402842 34 H 8.945661 10.224692 10.606019 9.788262 8.446697 35 H 11.192888 12.221516 12.140944 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291630 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261414 9.411305 9.524876 8.513819 7.228499 43 H 7.754838 9.008840 9.374916 8.573765 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895373 4.154506 0.000000 34 H 11.991123 5.008483 3.572957 0.000000 35 H 13.349775 5.625608 7.021495 4.248786 0.000000 36 H 8.610132 6.652791 5.402065 4.511674 5.827901 37 H 6.580294 10.667146 7.293942 6.987274 10.096628 38 H 4.566940 12.445147 9.316427 8.852745 11.461419 39 H 2.665372 14.559110 11.653178 11.031302 13.182595 40 H 2.667078 13.164607 11.393564 10.307141 11.139358 41 H 4.583047 10.753882 8.960844 7.902116 9.012175 42 H 10.848035 4.578870 3.826707 4.525871 6.123333 43 H 10.751000 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585887 2.201861 0.000000 39 H 8.302224 4.645082 2.446209 0.000000 40 H 6.530713 6.313264 4.945996 4.292119 0.000000 41 H 4.103806 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021412 8.427023 10.338658 8.855874 43 H 3.372204 6.053394 7.703001 9.823604 9.109507 41 42 43 41 H 0.000000 42 H 6.496414 0.000000 43 H 6.741072 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982848594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630927963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3227. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3046 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3435 1156. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000172 -0.000000566 2 9 -0.000001818 0.000002670 0.000000643 3 9 0.000000786 -0.000000093 0.000000266 4 8 -0.000001489 0.000000049 -0.000000561 5 1 -0.000001723 0.000000667 -0.000000314 6 7 -0.000002328 -0.000000314 -0.000001231 7 7 -0.000001006 -0.000000556 -0.000000650 8 7 -0.000001189 -0.000000771 -0.000000964 9 7 0.000000666 -0.000000235 0.000000068 10 7 0.000003729 -0.000000762 0.000001056 11 6 -0.000001731 -0.000000339 -0.000000876 12 6 -0.000002302 -0.000000499 -0.000000994 13 6 -0.000000701 -0.000000855 -0.000000624 14 6 -0.000000790 -0.000000065 -0.000000234 15 6 -0.000000536 0.000000714 0.000000153 16 6 -0.000001288 0.000001394 0.000000161 17 6 -0.000001138 0.000002119 0.000000636 18 6 -0.000000322 0.000001984 0.000000939 19 6 0.000000338 0.000001273 0.000000855 20 6 0.000000322 0.000000839 0.000000522 21 6 0.000000058 -0.000000200 -0.000000224 22 6 -0.000000036 -0.000000265 -0.000000103 23 6 -0.000000471 -0.000000383 -0.000000409 24 6 0.000000367 -0.000000383 0.000000086 25 6 0.000001154 -0.000000410 0.000000184 26 6 0.000000930 -0.000000587 0.000000058 27 6 0.000001605 -0.000000617 0.000000289 28 6 0.000002493 -0.000000654 0.000000596 29 6 0.000002640 -0.000000487 0.000000841 30 6 0.000002007 -0.000000441 0.000000561 31 6 0.000003094 -0.000000665 0.000000949 32 1 -0.000001664 -0.000000206 -0.000000787 33 1 -0.000002579 -0.000000639 -0.000001336 34 1 -0.000001942 0.000001399 -0.000000043 35 1 -0.000000268 0.000002628 0.000001254 36 1 0.000000677 -0.000000156 0.000000196 37 1 -0.000000804 -0.000000431 -0.000000511 38 1 0.000000278 -0.000000655 -0.000000242 39 1 0.000001443 -0.000000777 0.000000180 40 1 0.000003334 -0.000000435 0.000001097 41 1 0.000002138 -0.000000291 0.000000690 42 1 -0.000000005 -0.000001041 -0.000000561 43 1 -0.000000851 -0.000001356 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -1.32D-11 DEPred=-5.73D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00344 0.00521 0.00615 0.00988 Eigenvalues --- 0.01170 0.01345 0.01516 0.01618 0.01840 Eigenvalues --- 0.01871 0.01884 0.01956 0.02081 0.02119 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02231 0.02253 0.02256 0.02269 Eigenvalues --- 0.02289 0.02382 0.02480 0.02492 0.02502 Eigenvalues --- 0.02656 0.03579 0.04682 0.05334 0.05511 Eigenvalues --- 0.05734 0.06376 0.06514 0.07224 0.07401 Eigenvalues --- 0.07950 0.08344 0.09160 0.11935 0.12760 Eigenvalues --- 0.14409 0.15777 0.15906 0.15966 0.15987 Eigenvalues --- 0.16003 0.16006 0.16015 0.16063 0.16094 Eigenvalues --- 0.16127 0.16554 0.19800 0.21822 0.22119 Eigenvalues --- 0.22902 0.23013 0.23096 0.23677 0.23811 Eigenvalues --- 0.23885 0.24297 0.24552 0.24903 0.25029 Eigenvalues --- 0.25107 0.25644 0.25751 0.25847 0.26272 Eigenvalues --- 0.28470 0.28781 0.32835 0.33893 0.34727 Eigenvalues --- 0.34926 0.35437 0.35524 0.35783 0.35842 Eigenvalues --- 0.35876 0.35921 0.35959 0.36121 0.36308 Eigenvalues --- 0.36355 0.36478 0.36785 0.38413 0.40714 Eigenvalues --- 0.41146 0.41495 0.42251 0.42500 0.42967 Eigenvalues --- 0.43839 0.45396 0.45742 0.46234 0.46679 Eigenvalues --- 0.47044 0.47186 0.47463 0.48452 0.49816 Eigenvalues --- 0.49923 0.52017 0.52250 0.52544 0.53354 Eigenvalues --- 0.54014 0.54938 0.55840 0.56796 0.57738 Eigenvalues --- 0.60502 0.67641 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.11972737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.70176755D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01810 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08773 0.00000 0.00000 0.00005 0.00005 -3.08767 D80 0.05493 0.00000 0.00000 0.00005 0.00005 0.05498 D81 0.06430 0.00000 0.00000 0.00006 0.00006 0.06435 D82 -3.07623 0.00000 0.00000 0.00005 0.00005 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.264338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233636 5.343577 7.762203 2 9 0 -0.195002 7.364035 1.413496 3 9 0 2.992391 10.100953 4.849071 4 8 0 2.756170 5.899028 5.089612 5 1 0 1.812926 5.707977 5.018618 6 7 0 4.877356 6.224740 1.532657 7 7 0 4.821747 8.232502 2.564235 8 7 0 4.703580 7.230612 3.463415 9 7 0 1.900890 7.716475 8.766762 10 7 0 -0.131951 9.170407 15.925525 11 6 0 4.927002 7.576952 1.426768 12 6 0 4.727068 6.045696 2.829493 13 6 0 4.438114 7.513929 4.849071 14 6 0 2.942621 7.292081 5.172722 15 6 0 2.057947 8.056956 4.146567 16 6 0 1.276797 7.345987 3.236651 17 6 0 0.554179 8.056441 2.295775 18 6 0 0.536901 9.448127 2.272034 19 6 0 1.343652 10.154692 3.147393 20 6 0 2.096041 9.442715 4.037460 21 6 0 2.588069 7.820707 6.500148 22 6 0 2.231497 7.104678 7.621021 23 6 0 1.795002 5.502431 9.373726 24 6 0 1.660190 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082966 6.438476 12.146845 27 6 0 0.720092 6.909327 13.394841 28 6 0 0.548813 8.281881 13.593249 29 6 0 0.744135 9.176234 12.536388 30 6 0 1.106433 8.695368 11.293292 31 6 0 0.173195 8.772195 14.880772 32 1 0 5.050814 8.091596 0.488461 33 1 0 4.635387 5.108557 3.350073 34 1 0 1.258705 6.267361 3.204521 35 1 0 -0.149964 9.934359 1.585582 36 1 0 2.596414 8.894749 6.619574 37 1 0 1.645785 4.628383 9.985824 38 1 0 1.215838 5.375043 12.012113 39 1 0 0.570280 6.222235 14.214263 40 1 0 0.610885 10.236199 12.694811 41 1 0 1.259071 9.376210 10.469381 42 1 0 4.716441 8.544584 5.032582 43 1 0 5.024268 6.850028 5.480979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446483 4.551717 0.965013 0.000000 6 N 6.824437 5.200097 5.438448 4.154208 4.670085 7 N 6.485605 5.219790 3.472481 4.011138 4.631438 8 N 5.304818 5.311881 3.617605 2.865316 3.618418 9 N 2.598173 7.654247 4.714384 4.189994 4.253280 10 N 9.320968 14.624155 11.546222 11.681617 11.607394 11 C 7.237397 5.126445 4.671772 4.576501 5.108025 12 C 5.571517 5.288652 4.851073 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329458 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847162 20 C 5.540359 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694329 22 C 1.766752 6.669972 4.152148 2.852526 2.983032 23 C 1.677689 8.413735 6.561451 4.408488 4.359993 24 C 2.557174 8.555177 6.030659 4.879780 4.868269 25 C 3.983347 9.782124 7.037237 6.335983 6.299530 26 C 4.663468 10.848716 8.385532 7.272906 7.202645 27 C 6.038957 12.024840 9.401064 8.610642 8.532212 28 C 6.743393 12.236914 9.259629 9.102870 9.041419 29 C 6.300850 11.308614 8.062543 8.381100 8.347933 30 C 4.997368 10.053684 6.860065 7.001914 6.985355 31 C 8.165468 13.545700 10.504688 10.525857 10.456588 32 H 8.270153 5.376210 5.223939 5.589574 6.057052 33 H 5.028969 5.671875 5.465386 2.679981 3.333111 34 H 4.751456 2.554159 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184611 7.625523 5.178840 5.085921 38 H 4.370199 10.875534 8.763534 7.111133 7.026830 39 H 6.720705 12.874354 10.421991 9.388388 9.293466 40 H 7.134542 11.669055 8.200335 9.014009 8.992977 41 H 4.953860 9.390007 5.926005 6.578299 6.593445 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885402 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521750 14.280855 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635385 12.032425 16 C 4.138213 3.715470 3.436215 5.577534 12.896534 17 C 4.756820 4.279627 4.388952 6.618374 13.692398 18 C 5.456779 4.463522 4.868056 6.858614 13.672684 19 C 5.526206 4.016470 4.465336 6.150832 12.900654 20 C 4.936103 3.326331 3.467302 5.038282 12.098106 21 C 5.697710 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456063 7.936223 6.810155 2.298175 7.751984 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265727 9.271690 8.355291 2.431163 5.370376 26 C 11.274044 10.441428 9.441307 3.705029 4.818494 27 C 12.588205 11.656602 10.705354 4.844057 3.498974 28 C 12.977903 11.827913 10.999126 5.044082 2.586973 29 C 12.119279 10.814868 10.088680 4.204647 3.500544 30 C 10.751458 9.498117 8.740249 2.823606 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604486 14.048776 34 H 3.986424 4.119103 3.586368 5.783672 13.121949 35 H 6.248040 5.345277 5.864587 7.790659 14.360289 36 H 6.181291 4.672948 4.143770 2.546076 9.701582 37 H 9.189528 8.840610 7.659211 3.329789 7.685725 38 H 11.133180 10.508570 9.417415 4.060037 5.615702 39 H 13.393059 12.563410 11.562081 5.803321 3.480411 40 H 12.605088 11.152342 10.535766 4.841765 3.482130 41 H 10.143411 8.745974 8.096406 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615473 11.876838 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484046 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498565 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606769 23 C 8.790176 7.191601 5.612901 4.708323 5.823909 24 C 8.970256 7.611195 5.671969 4.773422 5.745358 25 C 10.326425 9.036628 6.992259 6.141007 7.019365 26 C 11.445208 10.012333 8.103772 7.268105 8.220371 27 C 12.703487 11.332621 9.339133 8.525806 9.414747 28 C 12.949468 11.760815 9.600887 8.809953 9.569110 29 C 11.978219 10.949330 8.689279 7.912455 8.565510 30 C 10.639356 9.579439 7.350093 6.542337 7.237999 31 C 14.319131 13.168328 10.973047 10.203268 10.921859 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281569 3.495614 3.790398 2.785577 2.174601 35 H 5.599836 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198220 2.903997 2.186729 2.666009 37 H 9.629012 7.919353 6.519946 5.651815 6.783944 38 H 11.431127 9.853884 8.140458 7.309862 8.352761 39 H 13.577051 12.121181 10.214471 9.408614 10.341075 40 H 12.355940 11.481628 9.144073 8.407535 8.939550 41 H 9.922696 9.027027 6.720289 5.935700 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676433 4.973201 4.270483 2.989620 22 C 4.493594 5.663699 6.080713 5.486730 4.280967 23 C 6.428913 7.626270 8.221031 7.785530 6.640195 24 C 6.542752 7.631298 7.995675 7.390479 6.288650 25 C 7.847284 8.848319 9.094610 8.426527 7.403399 26 C 8.958388 9.997049 10.337702 9.740039 8.707117 27 C 10.182800 11.159420 11.410342 10.767145 9.791418 28 C 10.424249 11.299724 11.381132 10.642138 9.749592 29 C 9.493084 10.303405 10.270045 9.458860 8.609903 30 C 8.170638 9.037064 9.070508 8.278984 7.361042 31 C 11.782935 12.611090 12.632080 11.872382 11.032875 32 H 4.727757 4.846376 5.039516 5.006929 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854762 4.842409 3.900373 2.686624 37 H 7.285112 8.489995 9.163084 8.797472 7.665739 38 H 8.994280 10.101233 10.579230 10.071974 8.995321 39 H 11.057574 12.058810 12.370300 11.770214 10.782706 40 H 9.912293 10.625182 10.452790 9.575844 8.819582 41 H 7.512291 8.309422 8.229411 7.363743 6.486490 42 H 4.061177 5.005280 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393649 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268036 8.717072 34 H 3.878305 4.599228 6.239537 6.582542 7.949914 35 H 6.009767 7.078487 9.169518 8.913331 9.953590 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184340 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465495 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065933 43 H 2.813536 3.527633 5.234277 5.434528 6.756264 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664830 13.857838 12.840423 11.518119 33 H 9.579749 10.930219 11.475745 10.773867 9.402843 34 H 8.945688 10.224718 10.606032 9.788262 8.446694 35 H 11.192926 12.221555 12.140965 11.013370 9.866776 36 H 6.234944 7.305254 7.293862 6.206357 4.909526 37 H 2.874581 4.204880 5.250229 5.291625 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261390 9.411283 9.524870 8.513830 7.228512 43 H 7.754805 9.008810 9.374903 8.573772 7.248289 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895364 4.154507 0.000000 34 H 11.991137 5.008484 3.572952 0.000000 35 H 13.349799 5.625615 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580290 10.667145 7.293934 6.987285 10.096641 38 H 4.566941 12.445130 9.316398 8.852782 11.461471 39 H 2.665372 14.559098 11.653154 11.031337 13.182647 40 H 2.667078 13.164622 11.393571 10.307131 11.139343 41 H 4.583048 10.753898 8.960855 7.902097 9.012147 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750987 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585879 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530722 6.313258 4.945996 4.292119 0.000000 41 H 4.103817 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426984 10.338627 8.855897 43 H 3.372203 6.053385 7.702949 9.823562 9.109527 41 42 43 41 H 0.000000 42 H 6.496445 0.000000 43 H 6.741102 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355673 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980201713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628281118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000053 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2291 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2358 1505. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001060 -0.000000258 -0.000000535 2 9 -0.000001823 0.000002677 0.000000673 3 9 0.000000885 0.000000019 0.000000372 4 8 -0.000001569 0.000000083 -0.000000601 5 1 -0.000001697 0.000000636 -0.000000325 6 7 -0.000002479 -0.000000346 -0.000001154 7 7 -0.000000948 -0.000000545 -0.000000657 8 7 -0.000001299 -0.000000671 -0.000000867 9 7 0.000000641 -0.000000288 0.000000109 10 7 0.000003696 -0.000000755 0.000001069 11 6 -0.000001683 -0.000000369 -0.000000830 12 6 -0.000002130 -0.000000555 -0.000001175 13 6 -0.000000678 -0.000000859 -0.000000731 14 6 -0.000000684 -0.000000023 -0.000000338 15 6 -0.000000555 0.000000650 0.000000177 16 6 -0.000001253 0.000001384 0.000000236 17 6 -0.000001146 0.000002011 0.000000598 18 6 -0.000000341 0.000002036 0.000000924 19 6 0.000000347 0.000001465 0.000000828 20 6 0.000000181 0.000000642 0.000000443 21 6 -0.000000001 -0.000000122 -0.000000061 22 6 -0.000000092 -0.000000208 -0.000000110 23 6 -0.000000454 -0.000000365 -0.000000403 24 6 0.000000470 -0.000000356 -0.000000030 25 6 0.000001108 -0.000000454 0.000000201 26 6 0.000000925 -0.000000592 0.000000074 27 6 0.000001573 -0.000000665 0.000000282 28 6 0.000002457 -0.000000605 0.000000675 29 6 0.000002684 -0.000000486 0.000000812 30 6 0.000002000 -0.000000391 0.000000585 31 6 0.000003163 -0.000000701 0.000000877 32 1 -0.000001681 -0.000000202 -0.000000765 33 1 -0.000002557 -0.000000627 -0.000001341 34 1 -0.000001916 0.000001400 -0.000000027 35 1 -0.000000251 0.000002610 0.000001263 36 1 0.000000675 -0.000000196 0.000000170 37 1 -0.000000805 -0.000000411 -0.000000548 38 1 0.000000244 -0.000000628 -0.000000220 39 1 0.000001431 -0.000000770 0.000000164 40 1 0.000003346 -0.000000435 0.000001097 41 1 0.000002160 -0.000000300 0.000000701 42 1 -0.000000010 -0.000001072 -0.000000562 43 1 -0.000000875 -0.000001356 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 DE= 2.00D-11 DEPred=-7.26D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00101 0.00332 0.00513 0.00614 0.00993 Eigenvalues --- 0.01168 0.01341 0.01517 0.01617 0.01840 Eigenvalues --- 0.01873 0.01893 0.01944 0.02087 0.02119 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02276 Eigenvalues --- 0.02296 0.02392 0.02479 0.02495 0.02502 Eigenvalues --- 0.02659 0.03583 0.04691 0.05315 0.05515 Eigenvalues --- 0.05714 0.06372 0.06486 0.07215 0.07404 Eigenvalues --- 0.07948 0.08347 0.09164 0.11950 0.12769 Eigenvalues --- 0.14448 0.15779 0.15904 0.15963 0.15987 Eigenvalues --- 0.16003 0.16005 0.16015 0.16061 0.16098 Eigenvalues --- 0.16129 0.16558 0.19770 0.21852 0.22141 Eigenvalues --- 0.22910 0.23012 0.23099 0.23664 0.23808 Eigenvalues --- 0.23879 0.24295 0.24553 0.24915 0.25037 Eigenvalues --- 0.25094 0.25663 0.25779 0.25848 0.26291 Eigenvalues --- 0.28483 0.28799 0.32852 0.33933 0.34742 Eigenvalues --- 0.34923 0.35425 0.35526 0.35783 0.35841 Eigenvalues --- 0.35876 0.35921 0.35959 0.36123 0.36311 Eigenvalues --- 0.36357 0.36478 0.36776 0.38343 0.40725 Eigenvalues --- 0.41149 0.41466 0.42228 0.42511 0.42968 Eigenvalues --- 0.43858 0.45405 0.45707 0.46232 0.46676 Eigenvalues --- 0.47048 0.47170 0.47457 0.48362 0.49816 Eigenvalues --- 0.49933 0.52029 0.52238 0.52539 0.53374 Eigenvalues --- 0.53983 0.54933 0.55774 0.56817 0.57710 Eigenvalues --- 0.60495 0.67583 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.45914718D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00635952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 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2.04279 A45 2.01399 -0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 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0.00000 -0.00000 -0.00000 0.00798 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 -0.00000 0.00000 0.00000 0.00000 1.21169 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18759 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 0.00000 0.00000 0.00000 0.00000 1.01810 D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10454 D46 -3.02682 0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00001 0.00001 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01699 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08767 -0.00000 0.00000 -0.00006 -0.00006 -3.08773 D80 0.05498 -0.00000 0.00000 -0.00006 -0.00006 0.05493 D81 0.06435 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.075171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233661 5.343577 7.762208 2 9 0 -0.195015 7.364008 1.413517 3 9 0 2.992381 10.100954 4.849067 4 8 0 2.756192 5.899028 5.089615 5 1 0 1.812949 5.707969 5.018625 6 7 0 4.877353 6.224754 1.532648 7 7 0 4.821734 8.232516 2.564226 8 7 0 4.703582 7.230626 3.463407 9 7 0 1.900899 7.716473 8.766763 10 7 0 -0.131973 9.170412 15.925515 11 6 0 4.926986 7.576967 1.426758 12 6 0 4.727078 6.045710 2.829486 13 6 0 4.438122 7.513940 4.849065 14 6 0 2.942633 7.292082 5.172724 15 6 0 2.057947 8.056949 4.146573 16 6 0 1.276796 7.345973 3.236663 17 6 0 0.554168 8.056420 2.295790 18 6 0 0.536881 9.448106 2.272046 19 6 0 1.343632 10.154679 3.147398 20 6 0 2.096031 9.442709 4.037463 21 6 0 2.588081 7.820708 6.500149 22 6 0 2.231512 7.104678 7.621024 23 6 0 1.795021 5.502430 9.373729 24 6 0 1.660200 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082901 6.438472 12.146829 27 6 0 0.720021 6.909325 13.394822 28 6 0 0.548804 8.281884 13.593244 29 6 0 0.744194 9.176241 12.536399 30 6 0 1.106497 8.695374 11.293305 31 6 0 0.173180 8.772200 14.880764 32 1 0 5.050786 8.091612 0.488450 33 1 0 4.635410 5.108570 3.350066 34 1 0 1.258712 6.267346 3.204535 35 1 0 -0.149992 9.934331 1.585597 36 1 0 2.596421 8.894749 6.619574 37 1 0 1.645812 4.628381 9.985827 38 1 0 1.215721 5.375034 12.012086 39 1 0 0.570156 6.222229 14.214231 40 1 0 0.610991 10.236210 12.694832 41 1 0 1.259186 9.376219 10.469407 42 1 0 4.716443 8.544597 5.032575 43 1 0 5.024284 6.850043 5.480970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091296 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824441 5.200096 5.438444 4.154207 4.670082 7 N 6.485607 5.219790 3.472476 4.011137 4.631435 8 N 5.304823 5.311882 3.617602 2.865316 3.618417 9 N 2.598173 7.654235 4.714385 4.189994 4.253277 10 N 9.320970 14.624129 11.546219 11.681617 11.607389 11 C 7.237399 5.126443 4.671767 4.576499 5.108021 12 C 5.571523 5.288655 4.851071 3.002348 3.660402 13 C 4.249297 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777713 2.479094 17 C 6.329450 1.348745 4.079734 4.160373 3.809669 18 C 7.061735 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669964 4.152148 2.852527 2.983030 23 C 1.677689 8.413720 6.561452 4.408489 4.359989 24 C 2.557174 8.555161 6.030660 4.879780 4.868265 25 C 3.983348 9.782105 7.037237 6.335983 6.299526 26 C 4.663469 10.848671 8.385536 7.272906 7.202631 27 C 6.038958 12.024795 9.401066 8.610642 8.532199 28 C 6.743395 12.236891 9.259627 9.102871 9.041415 29 C 6.300851 11.308616 8.062537 8.381100 8.347938 30 C 4.997369 10.053690 6.860060 7.001915 6.985361 31 C 8.165469 13.545675 10.504686 10.525857 10.456584 32 H 8.270154 5.376205 5.223932 5.589571 6.057048 33 H 5.028978 5.671880 5.465386 2.679984 3.333114 34 H 4.751448 2.554159 4.517371 2.435494 1.977626 35 H 8.056510 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184596 7.625523 5.178840 5.085916 38 H 4.370201 10.875470 8.763543 7.111134 7.026808 39 H 6.720706 12.874293 10.421995 9.388388 9.293448 40 H 7.134543 11.669073 8.200325 9.014009 8.992988 41 H 4.953860 9.390039 5.925995 6.578300 6.593461 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906541 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521754 14.280857 13.507386 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313634 13 C 3.585184 2.425695 1.439022 4.671924 12.096173 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258942 3.189540 2.854630 4.635380 12.032415 16 C 4.138212 3.715469 3.436216 5.577525 12.896518 17 C 4.756818 4.279625 4.388953 6.618364 13.692376 18 C 5.456775 4.463518 4.868055 6.858604 13.672662 19 C 5.526202 4.016465 4.465335 6.150826 12.900638 20 C 4.936100 3.326327 3.467301 5.038278 12.098095 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810161 2.298174 7.751986 24 C 8.845828 7.970933 6.994217 1.333311 6.837731 25 C 10.265731 9.271692 8.355297 2.431163 5.370377 26 C 11.274057 10.441443 9.441326 3.705030 4.818494 27 C 12.588217 11.656616 10.705372 4.844057 3.498973 28 C 12.977907 11.827915 10.999132 5.044082 2.586973 29 C 12.119274 10.814859 10.088674 4.204645 3.500544 30 C 10.751453 9.498107 8.740241 2.823603 4.818385 31 C 14.380226 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604492 14.048787 34 H 3.986424 4.119103 3.586370 5.783663 13.121933 35 H 6.248036 5.345273 5.864587 7.790648 14.360262 36 H 6.181289 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840612 7.659216 3.329790 7.685730 38 H 11.133202 10.508596 9.417447 4.060040 5.615701 39 H 13.393076 12.563430 11.562106 5.803323 3.480411 40 H 12.605077 11.152323 10.535751 4.841762 3.482130 41 H 10.143397 8.745952 8.096385 2.462833 5.634429 42 H 4.202029 2.490226 2.046698 4.749447 11.939637 43 H 4.000227 3.234138 2.078040 4.615482 11.876852 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982356 3.592223 2.540391 1.555852 0.000000 16 C 4.080808 3.709571 3.552750 2.554652 1.394138 17 C 4.484042 4.662721 4.679594 3.816507 2.384690 18 C 4.846514 5.426305 5.059813 4.341660 2.786182 19 C 4.737682 5.332204 4.409653 3.853986 2.430857 20 C 4.279145 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566564 2.556362 3.606765 23 C 8.790179 7.191608 5.612908 4.708323 5.823904 24 C 8.970258 7.611202 5.671976 4.773423 5.745352 25 C 10.326427 9.036635 6.992267 6.141007 7.019358 26 C 11.445220 10.012351 8.103795 7.268108 8.220357 27 C 12.703498 11.332637 9.339154 8.525808 9.414733 28 C 12.949469 11.760822 9.600895 8.809953 9.569101 29 C 11.978211 10.949326 8.689272 7.912452 8.565508 30 C 10.639348 9.579435 7.350084 6.542334 7.237999 31 C 14.319131 13.168335 10.973055 10.203267 10.921849 32 H 1.077315 3.125852 4.441174 5.198652 4.726537 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281568 3.495618 3.790399 2.785577 2.174601 35 H 5.599831 6.360381 6.128564 5.423402 3.867577 36 H 5.842381 5.198221 2.903997 2.186729 2.666008 37 H 9.629015 7.919359 6.519952 5.651815 6.783939 38 H 11.431149 9.853912 8.140495 7.309868 8.352743 39 H 13.577067 12.121204 10.214500 9.408618 10.341057 40 H 12.355925 11.481617 9.144055 8.407530 8.939552 41 H 9.922679 9.027012 6.720264 5.935694 6.508204 42 H 3.739324 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548970 4.676430 4.973199 4.270482 2.989620 22 C 4.493587 5.663692 6.080707 5.486726 4.280964 23 C 6.428903 7.626257 8.221020 7.785523 6.640191 24 C 6.542741 7.631285 7.995663 7.390471 6.288645 25 C 7.847271 8.848304 9.094595 8.426516 7.403392 26 C 8.958360 9.997013 10.337667 9.740017 8.707105 27 C 10.182773 11.159384 11.410307 10.767122 9.791405 28 C 10.424235 11.299704 11.381113 10.642124 9.749583 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037069 9.070512 8.278986 7.361041 31 C 11.782919 12.611069 12.632058 11.872366 11.032865 32 H 4.727753 4.846370 5.039507 5.006920 4.811604 33 H 4.037216 5.143720 6.065611 6.028274 5.070081 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842407 3.900373 2.686624 37 H 7.285101 8.489983 9.163072 8.797465 7.665734 38 H 8.994242 10.101183 10.579183 10.071944 8.995306 39 H 11.057538 12.058762 12.370254 11.770184 10.782690 40 H 9.912303 10.625196 10.452802 9.575850 8.819582 41 H 7.512309 8.309448 8.229436 7.363758 6.486496 42 H 4.061179 5.005282 5.089753 4.185942 2.943367 43 H 4.396194 5.619844 6.097861 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455516 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157117 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502218 7.732784 9.810813 9.939995 11.273082 33 H 4.633602 5.291904 6.671390 7.268045 8.717082 34 H 3.878302 4.599221 6.239526 6.582531 7.949902 35 H 6.009765 7.078480 9.169505 8.913317 9.953572 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704209 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936687 6.178683 5.902570 4.610848 3.394545 41 H 4.465487 3.770756 4.061264 2.659502 2.142519 42 H 2.684719 3.866306 6.052695 5.870767 7.065941 43 H 2.813539 3.527640 5.234288 5.434541 6.756278 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425569 13.664837 13.857837 12.840414 11.518109 33 H 9.579770 10.930238 11.475755 10.773867 9.402842 34 H 8.945659 10.224690 10.606017 9.788262 8.446697 35 H 11.192885 12.221513 12.140942 11.013370 9.866782 36 H 6.234949 7.305257 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261417 9.411307 9.524877 8.513819 7.228499 43 H 7.754841 9.008843 9.374917 8.573765 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895374 4.154506 0.000000 34 H 11.991122 5.008482 3.572958 0.000000 35 H 13.349773 5.625606 7.021495 4.248786 0.000000 36 H 8.610132 6.652791 5.402066 4.511674 5.827902 37 H 6.580295 10.667145 7.293943 6.987273 10.096627 38 H 4.566940 12.445148 9.316430 8.852741 11.461415 39 H 2.665372 14.559111 11.653180 11.031299 13.182591 40 H 2.667078 13.164606 11.393564 10.307142 11.139360 41 H 4.583047 10.753880 8.960844 7.902117 9.012177 42 H 10.848036 4.578870 3.826707 4.525871 6.123333 43 H 10.751001 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585888 2.201861 0.000000 39 H 8.302225 4.645082 2.446209 0.000000 40 H 6.530713 6.313264 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021413 8.427026 10.338661 8.855873 43 H 3.372204 6.053395 7.703005 9.823607 9.109506 41 42 43 41 H 0.000000 42 H 6.496412 0.000000 43 H 6.741070 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0983220452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0631299811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000057 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2329 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2476 1689. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001081 -0.000000155 -0.000000570 2 9 -0.000001817 0.000002667 0.000000635 3 9 0.000000770 -0.000000116 0.000000251 4 8 -0.000001473 0.000000041 -0.000000561 5 1 -0.000001733 0.000000670 -0.000000308 6 7 -0.000002294 -0.000000305 -0.000001254 7 7 -0.000001019 -0.000000555 -0.000000644 8 7 -0.000001173 -0.000000792 -0.000000995 9 7 0.000000671 -0.000000225 0.000000056 10 7 0.000003735 -0.000000763 0.000001050 11 6 -0.000001740 -0.000000338 -0.000000881 12 6 -0.000002334 -0.000000482 -0.000000951 13 6 -0.000000708 -0.000000854 -0.000000597 14 6 -0.000000810 -0.000000066 -0.000000215 15 6 -0.000000522 0.000000711 0.000000160 16 6 -0.000001292 0.000001397 0.000000147 17 6 -0.000001137 0.000002141 0.000000644 18 6 -0.000000322 0.000001969 0.000000940 19 6 0.000000333 0.000001254 0.000000857 20 6 0.000000350 0.000000871 0.000000537 21 6 0.000000070 -0.000000210 -0.000000265 22 6 -0.000000029 -0.000000281 -0.000000092 23 6 -0.000000467 -0.000000390 -0.000000421 24 6 0.000000352 -0.000000386 0.000000115 25 6 0.000001159 -0.000000397 0.000000175 26 6 0.000000930 -0.000000587 0.000000057 27 6 0.000001607 -0.000000604 0.000000290 28 6 0.000002502 -0.000000665 0.000000578 29 6 0.000002635 -0.000000488 0.000000851 30 6 0.000002008 -0.000000452 0.000000555 31 6 0.000003080 -0.000000659 0.000000965 32 1 -0.000001661 -0.000000208 -0.000000791 33 1 -0.000002585 -0.000000642 -0.000001336 34 1 -0.000001948 0.000001398 -0.000000045 35 1 -0.000000274 0.000002632 0.000001252 36 1 0.000000675 -0.000000147 0.000000202 37 1 -0.000000805 -0.000000435 -0.000000506 38 1 0.000000281 -0.000000660 -0.000000246 39 1 0.000001444 -0.000000779 0.000000183 40 1 0.000003333 -0.000000434 0.000001097 41 1 0.000002136 -0.000000288 0.000000688 42 1 -0.000000003 -0.000001034 -0.000000561 43 1 -0.000000844 -0.000001356 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000038 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= -8.19D-12 DEPred=-8.08D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00097 0.00346 0.00521 0.00615 0.00983 Eigenvalues --- 0.01170 0.01344 0.01516 0.01618 0.01840 Eigenvalues --- 0.01873 0.01882 0.01960 0.02081 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02231 0.02253 0.02256 0.02272 Eigenvalues --- 0.02289 0.02386 0.02480 0.02492 0.02502 Eigenvalues --- 0.02660 0.03581 0.04686 0.05335 0.05512 Eigenvalues --- 0.05733 0.06385 0.06525 0.07237 0.07400 Eigenvalues --- 0.07951 0.08344 0.09157 0.11935 0.12761 Eigenvalues --- 0.14368 0.15777 0.15906 0.15966 0.15986 Eigenvalues --- 0.16003 0.16006 0.16015 0.16062 0.16094 Eigenvalues --- 0.16129 0.16564 0.19807 0.21789 0.22111 Eigenvalues --- 0.22896 0.23011 0.23099 0.23682 0.23813 Eigenvalues --- 0.23885 0.24299 0.24569 0.24905 0.25028 Eigenvalues --- 0.25112 0.25649 0.25800 0.25849 0.26292 Eigenvalues --- 0.28484 0.28822 0.32848 0.33884 0.34728 Eigenvalues --- 0.34925 0.35439 0.35524 0.35783 0.35842 Eigenvalues --- 0.35877 0.35920 0.35959 0.36126 0.36313 Eigenvalues --- 0.36366 0.36476 0.36783 0.38407 0.40726 Eigenvalues --- 0.41142 0.41494 0.42266 0.42526 0.42968 Eigenvalues --- 0.43838 0.45399 0.45748 0.46237 0.46683 Eigenvalues --- 0.47043 0.47167 0.47473 0.48309 0.49804 Eigenvalues --- 0.49970 0.52021 0.52258 0.52546 0.53386 Eigenvalues --- 0.53967 0.54925 0.55823 0.56816 0.57744 Eigenvalues --- 0.60509 0.67549 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.65250264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74618053D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13747 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01810 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00001 0.00001 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08773 0.00000 0.00000 0.00006 0.00006 -3.08767 D80 0.05493 0.00000 0.00000 0.00006 0.00006 0.05499 D81 0.06429 0.00000 0.00000 0.00007 0.00007 0.06436 D82 -3.07624 0.00000 0.00000 0.00006 0.00006 -3.07617 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.974581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233634 5.343577 7.762202 2 9 0 -0.195001 7.364037 1.413495 3 9 0 2.992392 10.100953 4.849072 4 8 0 2.756169 5.899029 5.089611 5 1 0 1.812925 5.707977 5.018617 6 7 0 4.877355 6.224739 1.532657 7 7 0 4.821748 8.232501 2.564236 8 7 0 4.703579 7.230611 3.463416 9 7 0 1.900890 7.716475 8.766762 10 7 0 -0.131949 9.170406 15.925525 11 6 0 4.927002 7.576951 1.426768 12 6 0 4.727067 6.045695 2.829494 13 6 0 4.438113 7.513928 4.849072 14 6 0 2.942620 7.292081 5.172722 15 6 0 2.057947 8.056956 4.146567 16 6 0 1.276797 7.345988 3.236650 17 6 0 0.554180 8.056442 2.295774 18 6 0 0.536903 9.448128 2.272033 19 6 0 1.343654 10.154693 3.147392 20 6 0 2.096042 9.442716 4.037460 21 6 0 2.588069 7.820707 6.500147 22 6 0 2.231496 7.104678 7.621021 23 6 0 1.795000 5.502431 9.373725 24 6 0 1.660190 6.847715 9.749126 25 6 0 1.278618 7.323805 11.083903 26 6 0 1.082971 6.438477 12.146846 27 6 0 0.720097 6.909328 13.394842 28 6 0 0.548814 8.281881 13.593249 29 6 0 0.744131 9.176233 12.536387 30 6 0 1.106428 8.695368 11.293291 31 6 0 0.173196 8.772195 14.880772 32 1 0 5.050815 8.091595 0.488461 33 1 0 4.635385 5.108556 3.350073 34 1 0 1.258705 6.267362 3.204520 35 1 0 -0.149961 9.934361 1.585581 36 1 0 2.596414 8.894749 6.619574 37 1 0 1.645783 4.628383 9.985823 38 1 0 1.215847 5.375044 12.012115 39 1 0 0.570289 6.222236 14.214265 40 1 0 0.610876 10.236198 12.694809 41 1 0 1.259062 9.376210 10.469379 42 1 0 4.716441 8.544583 5.032583 43 1 0 5.024267 6.850026 5.480980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091306 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446483 4.551716 0.965013 0.000000 6 N 6.824437 5.200096 5.438448 4.154208 4.670084 7 N 6.485605 5.219790 3.472482 4.011138 4.631438 8 N 5.304818 5.311880 3.617605 2.865316 3.618418 9 N 2.598173 7.654248 4.714384 4.189994 4.253280 10 N 9.320968 14.624157 11.546222 11.681617 11.607394 11 C 7.237397 5.126444 4.671773 4.576501 5.108025 12 C 5.571516 5.288652 4.851073 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517580 16 C 5.040418 2.343163 3.623948 2.777714 2.479096 17 C 6.329458 1.348745 4.079734 4.160374 3.809672 18 C 7.061742 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847162 20 C 5.540359 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816190 2.844125 2.389711 2.694329 22 C 1.766752 6.669973 4.152148 2.852526 2.983032 23 C 1.677689 8.413736 6.561451 4.408488 4.359993 24 C 2.557174 8.555178 6.030659 4.879780 4.868269 25 C 3.983347 9.782125 7.037237 6.335983 6.299530 26 C 4.663468 10.848719 8.385532 7.272906 7.202646 27 C 6.038957 12.024843 9.401064 8.610642 8.532213 28 C 6.743393 12.236916 9.259629 9.102870 9.041419 29 C 6.300850 11.308614 8.062543 8.381100 8.347933 30 C 4.997368 10.053683 6.860065 7.001914 6.985354 31 C 8.165468 13.545702 10.504689 10.525857 10.456588 32 H 8.270153 5.376209 5.223940 5.589574 6.057052 33 H 5.028969 5.671875 5.465386 2.679981 3.333111 34 H 4.751456 2.554159 4.517371 2.435495 1.977630 35 H 8.056518 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184612 7.625523 5.178840 5.085922 38 H 4.370199 10.875539 8.763534 7.111133 7.026832 39 H 6.720705 12.874358 10.421990 9.388388 9.293468 40 H 7.134542 11.669053 8.200336 9.014009 8.992977 41 H 4.953859 9.390004 5.926006 6.578299 6.593444 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885402 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963472 6.875247 6.018024 0.000000 10 N 15.521750 14.280855 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096165 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258944 3.189543 2.854630 4.635385 12.032426 16 C 4.138213 3.715470 3.436215 5.577535 12.896535 17 C 4.756819 4.279627 4.388952 6.618375 13.692399 18 C 5.456779 4.463521 4.868056 6.858614 13.672686 19 C 5.526206 4.016470 4.465336 6.150833 12.900655 20 C 4.936103 3.326331 3.467302 5.038282 12.098107 21 C 5.697710 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456062 7.936223 6.810154 2.298175 7.751984 24 C 8.845824 7.970930 6.994211 1.333311 6.837731 25 C 10.265727 9.271689 8.355290 2.431163 5.370376 26 C 11.274043 10.441427 9.441306 3.705029 4.818494 27 C 12.588204 11.656601 10.705353 4.844056 3.498974 28 C 12.977903 11.827913 10.999126 5.044082 2.586973 29 C 12.119279 10.814869 10.088681 4.204647 3.500544 30 C 10.751459 9.498118 8.740249 2.823606 4.818385 31 C 14.380223 13.175635 12.379696 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604485 14.048776 34 H 3.986423 4.119103 3.586368 5.783672 13.121950 35 H 6.248040 5.345276 5.864587 7.790659 14.360291 36 H 6.181291 4.672948 4.143770 2.546076 9.701582 37 H 9.189528 8.840609 7.659211 3.329789 7.685725 38 H 11.133178 10.508568 9.417413 4.060037 5.615702 39 H 13.393058 12.563409 11.562079 5.803321 3.480411 40 H 12.605089 11.152343 10.535767 4.841766 3.482130 41 H 10.143412 8.745976 8.096408 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615472 11.876837 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080810 3.709569 3.552749 2.554652 1.394138 17 C 4.484045 4.662719 4.679593 3.816507 2.384691 18 C 4.846519 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498565 1.472145 2.424084 22 C 6.771821 5.505275 3.566559 2.556361 3.606769 23 C 8.790176 7.191601 5.612901 4.708323 5.823910 24 C 8.970256 7.611195 5.671969 4.773422 5.745358 25 C 10.326424 9.036628 6.992258 6.141007 7.019366 26 C 11.445208 10.012331 8.103770 7.268104 8.220372 27 C 12.703486 11.332619 9.339132 8.525806 9.414748 28 C 12.949467 11.760814 9.600887 8.809953 9.569110 29 C 11.978219 10.949330 8.689280 7.912455 8.565510 30 C 10.639357 9.579439 7.350094 6.542337 7.237998 31 C 14.319130 13.168328 10.973047 10.203268 10.921859 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281569 3.495614 3.790398 2.785577 2.174601 35 H 5.599836 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198220 2.903997 2.186729 2.666009 37 H 9.629012 7.919352 6.519946 5.651815 6.783945 38 H 11.431126 9.853882 8.140456 7.309861 8.352762 39 H 13.577050 12.121179 10.214469 9.408614 10.341077 40 H 12.355941 11.481628 9.144074 8.407535 8.939550 41 H 9.922698 9.027028 6.720291 5.935700 6.508195 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548973 4.676433 4.973201 4.270483 2.989620 22 C 4.493594 5.663700 6.080713 5.486730 4.280967 23 C 6.428914 7.626270 8.221032 7.785530 6.640196 24 C 6.542752 7.631299 7.995676 7.390479 6.288650 25 C 7.847285 8.848321 9.094611 8.426528 7.403399 26 C 8.958390 9.997052 10.337704 9.740041 8.707118 27 C 10.182802 11.159422 11.410344 10.767147 9.791419 28 C 10.424250 11.299725 11.381134 10.642139 9.749592 29 C 9.493084 10.303405 10.270045 9.458860 8.609903 30 C 8.170638 9.037063 9.070508 8.278984 7.361043 31 C 11.782936 12.611091 12.632081 11.872383 11.032876 32 H 4.727757 4.846375 5.039515 5.006928 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854763 4.842409 3.900373 2.686624 37 H 7.285113 8.489996 9.163084 8.797473 7.665739 38 H 8.994283 10.101237 10.579234 10.071976 8.995322 39 H 11.057577 12.058814 12.370303 11.770216 10.782707 40 H 9.912292 10.625181 10.452789 9.575844 8.819582 41 H 7.512289 8.309420 8.229409 7.363741 6.486489 42 H 4.061177 5.005279 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393649 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273081 33 H 4.633599 5.291898 6.671380 7.268036 8.717072 34 H 3.878305 4.599228 6.239538 6.582543 7.949915 35 H 6.009767 7.078487 9.169519 8.913332 9.953591 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184339 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936694 6.178685 5.902567 4.610848 3.394544 41 H 4.465495 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870759 7.065933 43 H 2.813536 3.527633 5.234276 5.434528 6.756264 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425560 13.664829 13.857838 12.840424 11.518120 33 H 9.579747 10.930217 11.475744 10.773868 9.402844 34 H 8.945690 10.224719 10.606032 9.788261 8.446693 35 H 11.192929 12.221558 12.140967 11.013370 9.866776 36 H 6.234944 7.305254 7.293862 6.206357 4.909526 37 H 2.874581 4.204879 5.250229 5.291624 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261389 9.411281 9.524869 8.513831 7.228513 43 H 7.754803 9.008808 9.374902 8.573772 7.248290 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895364 4.154507 0.000000 34 H 11.991138 5.008483 3.572952 0.000000 35 H 13.349801 5.625614 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580289 10.667144 7.293934 6.987285 10.096641 38 H 4.566941 12.445129 9.316396 8.852785 11.461476 39 H 2.665372 14.559097 11.653152 11.031339 13.182652 40 H 2.667078 13.164623 11.393572 10.307130 11.139342 41 H 4.583048 10.753900 8.960856 7.902096 9.012145 42 H 10.848028 4.578869 3.826707 4.525869 6.123331 43 H 10.750987 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585878 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530722 6.313258 4.945996 4.292119 0.000000 41 H 4.103818 4.788030 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426981 10.338625 8.855899 43 H 3.372203 6.053385 7.702945 9.823559 9.109528 41 42 43 41 H 0.000000 42 H 6.496448 0.000000 43 H 6.741105 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355673 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980116560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628195962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2628 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1690 218. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001060 -0.000000254 -0.000000534 2 9 -0.000001823 0.000002677 0.000000670 3 9 0.000000889 0.000000019 0.000000375 4 8 -0.000001563 0.000000084 -0.000000603 5 1 -0.000001703 0.000000635 -0.000000322 6 7 -0.000002472 -0.000000343 -0.000001162 7 7 -0.000000952 -0.000000544 -0.000000652 8 7 -0.000001297 -0.000000673 -0.000000878 9 7 0.000000641 -0.000000286 0.000000106 10 7 0.000003698 -0.000000757 0.000001064 11 6 -0.000001686 -0.000000375 -0.000000826 12 6 -0.000002135 -0.000000548 -0.000001167 13 6 -0.000000680 -0.000000859 -0.000000726 14 6 -0.000000687 -0.000000020 -0.000000337 15 6 -0.000000547 0.000000637 0.000000186 16 6 -0.000001250 0.000001384 0.000000234 17 6 -0.000001146 0.000002016 0.000000600 18 6 -0.000000344 0.000002026 0.000000921 19 6 0.000000340 0.000001481 0.000000820 20 6 0.000000183 0.000000636 0.000000448 21 6 0.000000002 -0.000000120 -0.000000073 22 6 -0.000000094 -0.000000215 -0.000000103 23 6 -0.000000449 -0.000000370 -0.000000412 24 6 0.000000471 -0.000000354 -0.000000024 25 6 0.000001107 -0.000000450 0.000000197 26 6 0.000000923 -0.000000593 0.000000076 27 6 0.000001571 -0.000000660 0.000000280 28 6 0.000002458 -0.000000608 0.000000672 29 6 0.000002686 -0.000000488 0.000000815 30 6 0.000002002 -0.000000392 0.000000583 31 6 0.000003161 -0.000000699 0.000000884 32 1 -0.000001681 -0.000000202 -0.000000766 33 1 -0.000002559 -0.000000629 -0.000001341 34 1 -0.000001918 0.000001400 -0.000000029 35 1 -0.000000253 0.000002611 0.000001264 36 1 0.000000674 -0.000000195 0.000000171 37 1 -0.000000806 -0.000000412 -0.000000549 38 1 0.000000242 -0.000000629 -0.000000220 39 1 0.000001430 -0.000000771 0.000000165 40 1 0.000003347 -0.000000433 0.000001097 41 1 0.000002161 -0.000000300 0.000000702 42 1 -0.000000009 -0.000001071 -0.000000562 43 1 -0.000000872 -0.000001357 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000021 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= 2.18D-11 DEPred=-9.97D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00102 0.00331 0.00512 0.00614 0.00989 Eigenvalues --- 0.01168 0.01340 0.01516 0.01617 0.01840 Eigenvalues --- 0.01874 0.01893 0.01947 0.02088 0.02119 Eigenvalues --- 0.02123 0.02161 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02254 0.02257 0.02279 Eigenvalues --- 0.02299 0.02399 0.02479 0.02497 0.02502 Eigenvalues --- 0.02663 0.03585 0.04696 0.05314 0.05517 Eigenvalues --- 0.05710 0.06379 0.06491 0.07224 0.07405 Eigenvalues --- 0.07950 0.08347 0.09162 0.11954 0.12771 Eigenvalues --- 0.14424 0.15780 0.15903 0.15962 0.15987 Eigenvalues --- 0.16003 0.16005 0.16015 0.16060 0.16099 Eigenvalues --- 0.16130 0.16568 0.19772 0.21831 0.22135 Eigenvalues --- 0.22905 0.23010 0.23103 0.23665 0.23810 Eigenvalues --- 0.23879 0.24297 0.24568 0.24917 0.25036 Eigenvalues --- 0.25098 0.25669 0.25829 0.25849 0.26312 Eigenvalues --- 0.28497 0.28839 0.32865 0.33932 0.34745 Eigenvalues --- 0.34921 0.35425 0.35527 0.35782 0.35841 Eigenvalues --- 0.35877 0.35920 0.35958 0.36127 0.36315 Eigenvalues --- 0.36369 0.36475 0.36773 0.38326 0.40738 Eigenvalues --- 0.41148 0.41459 0.42243 0.42536 0.42968 Eigenvalues --- 0.43858 0.45408 0.45705 0.46235 0.46678 Eigenvalues --- 0.47045 0.47150 0.47466 0.48226 0.49810 Eigenvalues --- 0.49974 0.52038 0.52241 0.52541 0.53405 Eigenvalues --- 0.53934 0.54926 0.55757 0.56839 0.57707 Eigenvalues --- 0.60504 0.67491 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.76836689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01728721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 -0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 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2.04279 A45 2.01399 -0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13747 -0.00000 0.00000 0.00001 0.00001 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 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0.00000 -0.00000 -0.00000 0.00798 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 -0.00000 0.00000 0.00000 0.00000 1.21170 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18758 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 0.00000 0.00000 1.01810 D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10453 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00001 0.00001 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01699 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00001 -0.00001 -0.00110 D79 -3.08767 -0.00000 0.00000 -0.00007 -0.00007 -3.08773 D80 0.05499 -0.00000 0.00000 -0.00007 -0.00007 0.05492 D81 0.06436 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.065932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233663 5.343577 7.762208 2 9 0 -0.195015 7.364006 1.413519 3 9 0 2.992381 10.100954 4.849067 4 8 0 2.756193 5.899028 5.089615 5 1 0 1.812951 5.707969 5.018625 6 7 0 4.877352 6.224755 1.532648 7 7 0 4.821733 8.232517 2.564226 8 7 0 4.703583 7.230627 3.463407 9 7 0 1.900900 7.716473 8.766763 10 7 0 -0.131974 9.170413 15.925514 11 6 0 4.926984 7.576968 1.426758 12 6 0 4.727078 6.045711 2.829485 13 6 0 4.438123 7.513941 4.849064 14 6 0 2.942634 7.292082 5.172724 15 6 0 2.057947 8.056949 4.146574 16 6 0 1.276796 7.345972 3.236664 17 6 0 0.554167 8.056418 2.295791 18 6 0 0.536880 9.448104 2.272047 19 6 0 1.343631 10.154678 3.147399 20 6 0 2.096030 9.442708 4.037463 21 6 0 2.588082 7.820708 6.500150 22 6 0 2.231513 7.104678 7.621024 23 6 0 1.795022 5.502430 9.373729 24 6 0 1.660201 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082897 6.438472 12.146828 27 6 0 0.720016 6.909325 13.394821 28 6 0 0.548804 8.281884 13.593243 29 6 0 0.744198 9.176241 12.536399 30 6 0 1.106501 8.695374 11.293306 31 6 0 0.173178 8.772200 14.880763 32 1 0 5.050783 8.091613 0.488449 33 1 0 4.635412 5.108571 3.350066 34 1 0 1.258713 6.267345 3.204536 35 1 0 -0.149993 9.934329 1.585598 36 1 0 2.596422 8.894750 6.619574 37 1 0 1.645814 4.628381 9.985828 38 1 0 1.215713 5.375033 12.012084 39 1 0 0.570147 6.222228 14.214229 40 1 0 0.610999 10.236211 12.694834 41 1 0 1.259194 9.376219 10.469408 42 1 0 4.716444 8.544598 5.032574 43 1 0 5.024285 6.850044 5.480969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091295 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446479 4.551717 0.965013 0.000000 6 N 6.824441 5.200095 5.438444 4.154207 4.670081 7 N 6.485607 5.219789 3.472476 4.011137 4.631435 8 N 5.304824 5.311882 3.617602 2.865316 3.618417 9 N 2.598173 7.654234 4.714385 4.189994 4.253277 10 N 9.320970 14.624127 11.546219 11.681617 11.607389 11 C 7.237399 5.126442 4.671766 4.576499 5.108021 12 C 5.571523 5.288654 4.851071 3.002348 3.660402 13 C 4.249298 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040410 2.343163 3.623949 2.777713 2.479093 17 C 6.329449 1.348745 4.079734 4.160373 3.809669 18 C 7.061734 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847161 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669963 4.152148 2.852527 2.983030 23 C 1.677689 8.413719 6.561452 4.408489 4.359989 24 C 2.557174 8.555159 6.030660 4.879780 4.868265 25 C 3.983348 9.782103 7.037237 6.335983 6.299526 26 C 4.663470 10.848668 8.385536 7.272906 7.202630 27 C 6.038959 12.024792 9.401066 8.610642 8.532199 28 C 6.743395 12.236889 9.259627 9.102871 9.041415 29 C 6.300851 11.308616 8.062536 8.381100 8.347938 30 C 4.997369 10.053690 6.860059 7.001915 6.985362 31 C 8.165469 13.545673 10.504685 10.525857 10.456583 32 H 8.270154 5.376204 5.223932 5.589571 6.057046 33 H 5.028979 5.671880 5.465386 2.679985 3.333115 34 H 4.751447 2.554160 4.517371 2.435494 1.977625 35 H 8.056509 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184594 7.625523 5.178840 5.085916 38 H 4.370201 10.875466 8.763543 7.111134 7.026807 39 H 6.720706 12.874289 10.421995 9.388388 9.293447 40 H 7.134543 11.669074 8.200325 9.014009 8.992989 41 H 4.953860 9.390040 5.925994 6.578300 6.593462 42 H 4.884838 6.213999 2.329874 3.293156 4.059179 43 H 3.906542 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018029 0.000000 10 N 15.521754 14.280857 13.507387 7.582495 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784542 14.313635 13 C 3.585184 2.425695 1.439022 4.671925 12.096174 14 C 4.258225 3.349581 2.454890 3.765958 11.340363 15 C 4.258942 3.189539 2.854630 4.635379 12.032414 16 C 4.138212 3.715469 3.436216 5.577525 12.896517 17 C 4.756817 4.279624 4.388953 6.618363 13.692374 18 C 5.456774 4.463517 4.868055 6.858603 13.672661 19 C 5.526201 4.016464 4.465335 6.150825 12.900637 20 C 4.936099 3.326326 3.467301 5.038278 12.098095 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810161 2.298174 7.751986 24 C 8.845828 7.970933 6.994217 1.333311 6.837731 25 C 10.265731 9.271693 8.355297 2.431163 5.370377 26 C 11.274058 10.441444 9.441328 3.705031 4.818494 27 C 12.588218 11.656616 10.705373 4.844057 3.498973 28 C 12.977907 11.827916 10.999133 5.044082 2.586973 29 C 12.119273 10.814858 10.088674 4.204645 3.500544 30 C 10.751452 9.498106 8.740240 2.823603 4.818385 31 C 14.380227 13.175637 12.379703 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865268 16.319551 33 H 2.146488 3.226655 2.126174 6.604493 14.048788 34 H 3.986423 4.119103 3.586370 5.783662 13.121932 35 H 6.248035 5.345272 5.864586 7.790647 14.360261 36 H 6.181289 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840613 7.659217 3.329790 7.685730 38 H 11.133204 10.508598 9.417449 4.060041 5.615701 39 H 13.393078 12.563432 11.562108 5.803323 3.480411 40 H 12.605076 11.152322 10.535750 4.841762 3.482130 41 H 10.143396 8.745950 8.096384 2.462832 5.634429 42 H 4.202029 2.490226 2.046698 4.749447 11.939638 43 H 4.000227 3.234138 2.078040 4.615483 11.876853 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248655 3.198195 1.546113 0.000000 15 C 3.982356 3.592223 2.540391 1.555853 0.000000 16 C 4.080808 3.709571 3.552750 2.554652 1.394138 17 C 4.484041 4.662720 4.679594 3.816507 2.384690 18 C 4.846512 5.426305 5.059812 4.341660 2.786182 19 C 4.737680 5.332204 4.409652 3.853986 2.430857 20 C 4.279144 4.463319 3.140738 2.575024 1.390570 21 C 5.591885 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566564 2.556362 3.606765 23 C 8.790179 7.191609 5.612909 4.708324 5.823904 24 C 8.970258 7.611202 5.671977 4.773423 5.745351 25 C 10.326427 9.036636 6.992267 6.141007 7.019358 26 C 11.445221 10.012352 8.103797 7.268108 8.220356 27 C 12.703498 11.332639 9.339156 8.525808 9.414732 28 C 12.949469 11.760822 9.600896 8.809953 9.569100 29 C 11.978210 10.949326 8.689271 7.912452 8.565508 30 C 10.639347 9.579434 7.350084 6.542334 7.237999 31 C 14.319131 13.168336 10.973056 10.203267 10.921848 32 H 1.077315 3.125852 4.441174 5.198651 4.726536 33 H 3.142787 1.075936 2.841079 3.309879 3.996334 34 H 4.281568 3.495618 3.790399 2.785577 2.174601 35 H 5.599829 6.360380 6.128564 5.423402 3.867577 36 H 5.842381 5.198221 2.903997 2.186729 2.666008 37 H 9.629015 7.919360 6.519953 5.651815 6.783938 38 H 11.431150 9.853914 8.140498 7.309869 8.352741 39 H 13.577068 12.121206 10.214503 9.408618 10.341056 40 H 12.355924 11.481616 9.144054 8.407530 8.939552 41 H 9.922677 9.027012 6.720263 5.935694 6.508204 42 H 3.739325 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548970 4.676430 4.973199 4.270482 2.989620 22 C 4.493587 5.663692 6.080706 5.486726 4.280964 23 C 6.428902 7.626256 8.221020 7.785523 6.640191 24 C 6.542740 7.631284 7.995662 7.390470 6.288644 25 C 7.847270 8.848303 9.094594 8.426516 7.403392 26 C 8.958358 9.997011 10.337665 9.740015 8.707104 27 C 10.182771 11.159381 11.410304 10.767120 9.791404 28 C 10.424234 11.299703 11.381112 10.642123 9.749582 29 C 9.493083 10.303406 10.270045 9.458858 8.609899 30 C 8.170641 9.037069 9.070512 8.278986 7.361041 31 C 11.782918 12.611067 12.632057 11.872365 11.032864 32 H 4.727752 4.846368 5.039505 5.006918 4.811603 33 H 4.037217 5.143720 6.065611 6.028274 5.070081 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842408 3.900373 2.686624 37 H 7.285100 8.489982 9.163072 8.797465 7.665734 38 H 8.994239 10.101179 10.579180 10.071942 8.995305 39 H 11.057536 12.058759 12.370251 11.770182 10.782688 40 H 9.912303 10.625197 10.452803 9.575851 8.819582 41 H 7.512311 8.309450 8.229438 7.363759 6.486496 42 H 4.061179 5.005282 5.089753 4.185942 2.943368 43 H 4.396194 5.619844 6.097860 5.469311 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455516 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157117 3.788631 2.470813 1.398098 31 C 8.773356 7.727949 6.606754 5.678782 4.211414 32 H 6.502217 7.732784 9.810813 9.939995 11.273081 33 H 4.633603 5.291904 6.671391 7.268046 8.717083 34 H 3.878302 4.599221 6.239525 6.582530 7.949901 35 H 6.009765 7.078479 9.169504 8.913316 9.953571 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184347 4.827518 2.704209 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936687 6.178683 5.902570 4.610848 3.394545 41 H 4.465487 3.770756 4.061264 2.659502 2.142519 42 H 2.684720 3.866306 6.052695 5.870768 7.065942 43 H 2.813539 3.527640 5.234289 5.434542 6.756279 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425570 13.664837 13.857837 12.840413 11.518108 33 H 9.579771 10.930240 11.475756 10.773867 9.402842 34 H 8.945657 10.224688 10.606016 9.788262 8.446697 35 H 11.192882 12.221510 12.140941 11.013370 9.866782 36 H 6.234949 7.305257 7.293861 6.206351 4.909520 37 H 2.874583 4.204883 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261419 9.411308 9.524878 8.513818 7.228498 43 H 7.754844 9.008846 9.374918 8.573765 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211605 0.000000 33 H 12.895375 4.154506 0.000000 34 H 11.991121 5.008480 3.572958 0.000000 35 H 13.349772 5.625603 7.021495 4.248786 0.000000 36 H 8.610132 6.652790 5.402066 4.511674 5.827902 37 H 6.580295 10.667145 7.293944 6.987272 10.096627 38 H 4.566940 12.445149 9.316432 8.852739 11.461411 39 H 2.665372 14.559112 11.653182 11.031297 13.182588 40 H 2.667078 13.164605 11.393563 10.307142 11.139361 41 H 4.583047 10.753879 8.960843 7.902118 9.012180 42 H 10.848037 4.578870 3.826707 4.525871 6.123333 43 H 10.751003 5.144652 2.779335 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585888 2.201861 0.000000 39 H 8.302225 4.645082 2.446209 0.000000 40 H 6.530712 6.313265 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021413 8.427029 10.338664 8.855871 43 H 3.372204 6.053396 7.703009 9.823611 9.109504 41 42 43 41 H 0.000000 42 H 6.496410 0.000000 43 H 6.741068 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0983587657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0631667005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000065 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2895 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3369 2668. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001092 -0.000000138 -0.000000543 2 9 -0.000001813 0.000002664 0.000000628 3 9 0.000000799 -0.000000098 0.000000277 4 8 -0.000001452 0.000000036 -0.000000561 5 1 -0.000001752 0.000000666 -0.000000304 6 7 -0.000002261 -0.000000284 -0.000001283 7 7 -0.000001031 -0.000000567 -0.000000628 8 7 -0.000001160 -0.000000804 -0.000001023 9 7 0.000000673 -0.000000225 0.000000050 10 7 0.000003747 -0.000000775 0.000001016 11 6 -0.000001750 -0.000000353 -0.000000890 12 6 -0.000002364 -0.000000454 -0.000000908 13 6 -0.000000712 -0.000000856 -0.000000582 14 6 -0.000000833 -0.000000033 -0.000000200 15 6 -0.000000494 0.000000631 0.000000187 16 6 -0.000001282 0.000001406 0.000000144 17 6 -0.000001142 0.000002166 0.000000649 18 6 -0.000000339 0.000001919 0.000000927 19 6 0.000000297 0.000001347 0.000000818 20 6 0.000000356 0.000000828 0.000000540 21 6 0.000000080 -0.000000227 -0.000000304 22 6 -0.000000026 -0.000000298 -0.000000062 23 6 -0.000000453 -0.000000400 -0.000000461 24 6 0.000000343 -0.000000380 0.000000118 25 6 0.000001162 -0.000000382 0.000000170 26 6 0.000000927 -0.000000590 0.000000046 27 6 0.000001608 -0.000000631 0.000000281 28 6 0.000002518 -0.000000694 0.000000541 29 6 0.000002644 -0.000000463 0.000000827 30 6 0.000002021 -0.000000470 0.000000531 31 6 0.000003041 -0.000000616 0.000001076 32 1 -0.000001659 -0.000000209 -0.000000795 33 1 -0.000002591 -0.000000650 -0.000001333 34 1 -0.000001956 0.000001403 -0.000000046 35 1 -0.000000272 0.000002636 0.000001258 36 1 0.000000672 -0.000000141 0.000000208 37 1 -0.000000805 -0.000000428 -0.000000509 38 1 0.000000278 -0.000000659 -0.000000247 39 1 0.000001438 -0.000000781 0.000000192 40 1 0.000003333 -0.000000423 0.000001105 41 1 0.000002137 -0.000000288 0.000000695 42 1 -0.000000000 -0.000001029 -0.000000561 43 1 -0.000000836 -0.000001357 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= -2.18D-11 DEPred=-1.07D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00092 0.00342 0.00520 0.00616 0.00986 Eigenvalues --- 0.01171 0.01343 0.01518 0.01618 0.01840 Eigenvalues --- 0.01876 0.01889 0.01958 0.02084 0.02119 Eigenvalues --- 0.02123 0.02159 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02253 0.02257 0.02278 Eigenvalues --- 0.02294 0.02394 0.02480 0.02494 0.02503 Eigenvalues --- 0.02665 0.03583 0.04690 0.05337 0.05516 Eigenvalues --- 0.05753 0.06393 0.06535 0.07253 0.07406 Eigenvalues --- 0.07950 0.08344 0.09158 0.11917 0.12761 Eigenvalues --- 0.14355 0.15779 0.15910 0.15965 0.15984 Eigenvalues --- 0.16004 0.16006 0.16015 0.16062 0.16098 Eigenvalues --- 0.16132 0.16576 0.19815 0.21770 0.22113 Eigenvalues --- 0.22894 0.23010 0.23102 0.23688 0.23815 Eigenvalues --- 0.23900 0.24312 0.24588 0.24907 0.25026 Eigenvalues --- 0.25116 0.25657 0.25848 0.25849 0.26318 Eigenvalues --- 0.28497 0.28868 0.32864 0.33874 0.34741 Eigenvalues --- 0.34924 0.35441 0.35527 0.35784 0.35841 Eigenvalues --- 0.35877 0.35921 0.35958 0.36130 0.36317 Eigenvalues --- 0.36378 0.36474 0.36783 0.38449 0.40743 Eigenvalues --- 0.41168 0.41516 0.42270 0.42558 0.42968 Eigenvalues --- 0.43873 0.45398 0.45729 0.46236 0.46676 Eigenvalues --- 0.47036 0.47149 0.47475 0.48188 0.49812 Eigenvalues --- 0.50031 0.52045 0.52251 0.52541 0.53413 Eigenvalues --- 0.53918 0.54942 0.55805 0.56854 0.57716 Eigenvalues --- 0.60519 0.67498 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.58054562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.24591285D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 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1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83853 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 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0.10453 -0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24317 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08773 0.00000 0.00000 0.00005 0.00005 -3.08769 D80 0.05492 0.00000 0.00000 0.00005 0.00005 0.05497 D81 0.06429 0.00000 0.00000 0.00005 0.00005 0.06434 D82 -3.07624 0.00000 0.00000 0.00005 0.00005 -3.07619 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.793897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233642 5.343577 7.762204 2 9 0 -0.195005 7.364028 1.413500 3 9 0 2.992387 10.100953 4.849070 4 8 0 2.756175 5.899028 5.089612 5 1 0 1.812932 5.707975 5.018620 6 7 0 4.877357 6.224744 1.532656 7 7 0 4.821745 8.232506 2.564234 8 7 0 4.703580 7.230616 3.463414 9 7 0 1.900892 7.716474 8.766762 10 7 0 -0.131954 9.170408 15.925523 11 6 0 4.927001 7.576956 1.426766 12 6 0 4.727071 6.045700 2.829492 13 6 0 4.438115 7.513932 4.849070 14 6 0 2.942623 7.292081 5.172723 15 6 0 2.057946 8.056954 4.146568 16 6 0 1.276797 7.345983 3.236653 17 6 0 0.554176 8.056435 2.295778 18 6 0 0.536895 9.448121 2.272036 19 6 0 1.343646 10.154689 3.147394 20 6 0 2.096037 9.442713 4.037461 21 6 0 2.588071 7.820707 6.500148 22 6 0 2.231500 7.104678 7.621021 23 6 0 1.795006 5.502431 9.373726 24 6 0 1.660192 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082948 6.438475 12.146840 27 6 0 0.720073 6.909327 13.394836 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744152 9.176236 12.536391 30 6 0 1.106451 8.695370 11.293296 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050811 8.091600 0.488459 33 1 0 4.635392 5.108561 3.350072 34 1 0 1.258707 6.267357 3.204523 35 1 0 -0.149972 9.934351 1.585585 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215806 5.375041 12.012105 39 1 0 0.570247 6.222233 14.214254 40 1 0 0.610915 10.236202 12.694818 41 1 0 1.259103 9.376213 10.469389 42 1 0 4.716440 8.544588 5.032581 43 1 0 5.024271 6.850032 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091304 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446483 4.551717 0.965013 0.000000 6 N 6.824438 5.200099 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472480 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654245 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546221 11.681617 11.607393 11 C 7.237398 5.126447 4.671772 4.576501 5.108026 12 C 5.571518 5.288653 4.851072 3.002347 3.660402 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329456 1.348745 4.079734 4.160374 3.809672 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694328 22 C 1.766752 6.669971 4.152148 2.852526 2.983031 23 C 1.677689 8.413732 6.561451 4.408488 4.359991 24 C 2.557174 8.555174 6.030659 4.879780 4.868268 25 C 3.983347 9.782120 7.037236 6.335983 6.299529 26 C 4.663468 10.848705 8.385533 7.272906 7.202641 27 C 6.038957 12.024830 9.401064 8.610642 8.532209 28 C 6.743394 12.236910 9.259629 9.102871 9.041418 29 C 6.300851 11.308617 8.062541 8.381100 8.347935 30 C 4.997368 10.053688 6.860063 7.001914 6.985357 31 C 8.165468 13.545696 10.504688 10.525857 10.456587 32 H 8.270154 5.376212 5.223939 5.589574 6.057053 33 H 5.028971 5.671876 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056515 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408643 9.184609 7.625522 5.178840 5.085920 38 H 4.370199 10.875518 8.763536 7.111133 7.026823 39 H 6.720705 12.874339 10.421992 9.388388 9.293461 40 H 7.134543 11.669063 8.200333 9.014009 8.992981 41 H 4.953860 9.390018 5.926002 6.578300 6.593450 42 H 4.884834 6.213997 2.329873 3.293156 4.059179 43 H 3.906534 6.636973 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756821 4.279628 4.388953 6.618372 13.692394 18 C 5.456781 4.463523 4.868056 6.858611 13.672680 19 C 5.526207 4.016470 4.465336 6.150830 12.900651 20 C 4.936103 3.326331 3.467302 5.038281 12.098104 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877945 23 C 8.456064 7.936223 6.810156 2.298174 7.751985 24 C 8.845826 7.970931 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370377 26 C 11.274047 10.441432 9.441311 3.705029 4.818494 27 C 12.588208 11.656605 10.705358 4.844057 3.498974 28 C 12.977904 11.827913 10.999127 5.044082 2.586973 29 C 12.119277 10.814865 10.088678 4.204646 3.500544 30 C 10.751457 9.498114 8.740246 2.823605 4.818385 31 C 14.380224 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048778 34 H 3.986425 4.119104 3.586369 5.783671 13.121947 35 H 6.248042 5.345278 5.864588 7.790656 14.360283 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133185 10.508576 9.417423 4.060038 5.615702 39 H 13.393063 12.563415 11.562087 5.803322 3.480411 40 H 12.605085 11.152336 10.535761 4.841765 3.482130 41 H 10.143407 8.745968 8.096400 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615474 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709570 3.552750 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846521 5.426306 5.059813 4.341660 2.786182 19 C 4.737689 5.332205 4.409653 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498566 1.472145 2.424083 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191603 5.612902 4.708323 5.823908 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992260 6.141007 7.019364 26 C 11.445211 10.012337 8.103777 7.268105 8.220368 27 C 12.703490 11.332624 9.339137 8.525806 9.414744 28 C 12.949468 11.760816 9.600888 8.809953 9.569108 29 C 11.978217 10.949328 8.689276 7.912454 8.565511 30 C 10.639354 9.579437 7.350090 6.542336 7.238000 31 C 14.319131 13.168329 10.973048 10.203268 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599838 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431133 9.853890 8.140467 7.309863 8.352756 39 H 13.577055 12.121186 10.214478 9.408615 10.341071 40 H 12.355936 11.481624 9.144067 8.407534 8.939552 41 H 9.922692 9.027023 6.720281 5.935698 6.508199 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270482 2.989620 22 C 4.493593 5.663698 6.080712 5.486729 4.280966 23 C 6.428911 7.626267 8.221029 7.785528 6.640194 24 C 6.542750 7.631296 7.995672 7.390477 6.288649 25 C 7.847282 8.848316 9.094606 8.426524 7.403398 26 C 8.958381 9.997041 10.337693 9.740033 8.707114 27 C 10.182794 11.159411 11.410333 10.767139 9.791414 28 C 10.424247 11.299720 11.381128 10.642135 9.749590 29 C 9.493086 10.303407 10.270047 9.458860 8.609903 30 C 8.170641 9.037067 9.070510 8.278985 7.361043 31 C 11.782933 12.611086 12.632075 11.872378 11.032873 32 H 4.727758 4.846377 5.039517 5.006930 4.811612 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489993 9.163081 8.797470 7.665738 38 H 8.994271 10.101220 10.579218 10.071965 8.995317 39 H 11.057566 12.058799 12.370288 11.770206 10.782702 40 H 9.912298 10.625188 10.452795 9.575847 8.819583 41 H 7.512298 8.309431 8.229419 7.363748 6.486492 42 H 4.061177 5.005280 5.089752 4.185941 2.943366 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005090 4.716570 3.012203 2.499944 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788630 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291899 6.671382 7.268037 8.717074 34 H 3.878305 4.599227 6.239535 6.582540 7.949912 35 H 6.009766 7.078485 9.169515 8.913328 9.953585 36 H 1.080693 2.083367 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827515 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044686 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061263 2.659502 2.142519 42 H 2.684718 3.866302 6.052689 5.870761 7.065934 43 H 2.813537 3.527634 5.234279 5.434530 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425563 13.664832 13.857838 12.840421 11.518117 33 H 9.579753 10.930223 11.475746 10.773866 9.402842 34 H 8.945681 10.224712 10.606029 9.788264 8.446696 35 H 11.192915 12.221544 12.140960 11.013371 9.866779 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874581 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261396 9.411288 9.524871 8.513825 7.228507 43 H 7.754813 9.008817 9.374905 8.573768 7.248284 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991135 5.008485 3.572953 0.000000 35 H 13.349793 5.625617 7.021494 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511676 5.827902 37 H 6.580291 10.667145 7.293935 6.987283 10.096637 38 H 4.566941 12.445135 9.316405 8.852772 11.461456 39 H 2.665372 14.559102 11.653160 11.031328 13.182633 40 H 2.667078 13.164618 11.393568 10.307136 11.139349 41 H 4.583048 10.753894 8.960851 7.902105 9.012157 42 H 10.848029 4.578869 3.826707 4.525870 6.123332 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201863 0.000000 39 H 8.302221 4.645081 2.446210 0.000000 40 H 6.530719 6.313260 4.945996 4.292119 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671267 7.021408 8.426995 10.338635 8.855889 43 H 3.372203 6.053387 7.702963 9.823573 9.109519 41 42 43 41 H 0.000000 42 H 6.496435 0.000000 43 H 6.741092 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355671 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980397301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628476716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3302 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2425 2202. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 3 cycles NFock= 3 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 -0.000001039 -0.000000294 -0.000000593 2 9 -0.000001815 0.000002693 0.000000695 3 9 0.000000909 0.000000044 0.000000385 4 8 -0.000001560 0.000000083 -0.000000593 5 1 -0.000001709 0.000000639 -0.000000334 6 7 -0.000002512 -0.000000360 -0.000001131 7 7 -0.000000940 -0.000000548 -0.000000631 8 7 -0.000001310 -0.000000654 -0.000000844 9 7 0.000000638 -0.000000278 0.000000101 10 7 0.000003679 -0.000000740 0.000001111 11 6 -0.000001680 -0.000000377 -0.000000837 12 6 -0.000002100 -0.000000551 -0.000001202 13 6 -0.000000646 -0.000000863 -0.000000789 14 6 -0.000000653 -0.000000051 -0.000000357 15 6 -0.000000577 0.000000704 0.000000159 16 6 -0.000001279 0.000001354 0.000000225 17 6 -0.000001140 0.000002015 0.000000589 18 6 -0.000000289 0.000002142 0.000000974 19 6 0.000000342 0.000001248 0.000000826 20 6 0.000000105 0.000000726 0.000000371 21 6 -0.000000002 -0.000000115 -0.000000051 22 6 -0.000000113 -0.000000186 -0.000000061 23 6 -0.000000471 -0.000000385 -0.000000342 24 6 0.000000489 -0.000000338 -0.000000105 25 6 0.000001108 -0.000000464 0.000000207 26 6 0.000000898 -0.000000618 0.000000157 27 6 0.000001547 -0.000000522 0.000000311 28 6 0.000002430 -0.000000569 0.000000753 29 6 0.000002666 -0.000000579 0.000000929 30 6 0.000001991 -0.000000313 0.000000628 31 6 0.000003245 -0.000000798 0.000000619 32 1 -0.000001684 -0.000000198 -0.000000766 33 1 -0.000002549 -0.000000628 -0.000001344 34 1 -0.000001911 0.000001399 -0.000000030 35 1 -0.000000244 0.000002598 0.000001271 36 1 0.000000681 -0.000000185 0.000000167 37 1 -0.000000809 -0.000000429 -0.000000533 38 1 0.000000243 -0.000000645 -0.000000234 39 1 0.000001429 -0.000000767 0.000000133 40 1 0.000003362 -0.000000456 0.000001079 41 1 0.000002173 -0.000000303 0.000000685 42 1 -0.000000017 -0.000001072 -0.000000554 43 1 -0.000000885 -0.000001359 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000038 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= 3.50D-11 DEPred=-5.79D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00093 0.00321 0.00511 0.00614 0.00988 Eigenvalues --- 0.01170 0.01337 0.01522 0.01617 0.01840 Eigenvalues --- 0.01875 0.01908 0.01948 0.02093 0.02119 Eigenvalues --- 0.02123 0.02168 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02282 Eigenvalues --- 0.02320 0.02423 0.02479 0.02502 0.02509 Eigenvalues --- 0.02668 0.03587 0.04704 0.05308 0.05525 Eigenvalues --- 0.05732 0.06384 0.06497 0.07245 0.07402 Eigenvalues --- 0.07949 0.08347 0.09165 0.11960 0.12774 Eigenvalues --- 0.14419 0.15785 0.15904 0.15964 0.15987 Eigenvalues --- 0.16004 0.16006 0.16014 0.16059 0.16099 Eigenvalues --- 0.16131 0.16582 0.19787 0.21827 0.22141 Eigenvalues --- 0.22913 0.23007 0.23110 0.23671 0.23809 Eigenvalues --- 0.23888 0.24295 0.24593 0.24913 0.25035 Eigenvalues --- 0.25104 0.25664 0.25849 0.25876 0.26338 Eigenvalues --- 0.28512 0.28870 0.32879 0.33922 0.34754 Eigenvalues --- 0.34924 0.35405 0.35526 0.35775 0.35844 Eigenvalues --- 0.35877 0.35922 0.35958 0.36132 0.36319 Eigenvalues --- 0.36379 0.36471 0.36786 0.38334 0.40771 Eigenvalues --- 0.41099 0.41453 0.42292 0.42622 0.42970 Eigenvalues --- 0.43876 0.45416 0.45829 0.46239 0.46695 Eigenvalues --- 0.47028 0.47154 0.47489 0.48122 0.49785 Eigenvalues --- 0.49998 0.52047 0.52244 0.52543 0.53436 Eigenvalues --- 0.53859 0.54948 0.55669 0.56865 0.57687 Eigenvalues --- 0.60524 0.67525 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.39655194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34486 0.65514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 0.00000 3.17037 R3 2.54876 -0.00000 -0.00000 0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 -0.00000 0.00000 2.60167 R5 1.82361 0.00000 -0.00000 0.00000 -0.00000 1.82361 R6 2.66060 0.00000 -0.00000 0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 0.00000 2.56485 R8 2.49016 -0.00000 -0.00000 0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 -0.00000 0.00000 2.53986 R12 2.71936 -0.00000 -0.00000 0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 -0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 -0.00000 0.00000 2.19012 R16 2.03583 -0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92173 0.00000 -0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 -0.00000 0.00000 2.78195 R23 2.63454 -0.00000 -0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 -0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 0.00000 -0.00000 2.61314 R26 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R28 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 -0.00000 0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 -0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 -0.00000 0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 -0.00000 0.00000 2.77339 R36 2.64017 0.00000 -0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 -0.00000 0.00000 2.64202 R38 2.61225 -0.00000 -0.00000 0.00000 -0.00000 2.61225 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 -0.00000 0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 -0.00000 0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90675 0.00000 0.00000 -0.00000 0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 -0.00000 0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 -0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 -0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 0.00000 2.15087 A11 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 -0.00000 -0.00000 0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 -0.00000 0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 -0.00000 0.00000 1.92174 A21 1.83145 0.00000 -0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 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0.00000 0.00000 3.13379 D77 -3.13282 0.00000 -0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D79 -3.08769 -0.00000 -0.00003 -0.00000 -0.00003 -3.08772 D80 0.05497 -0.00000 -0.00003 -0.00000 -0.00003 0.05494 D81 0.06434 -0.00000 -0.00003 -0.00000 -0.00003 0.06430 D82 -3.07619 -0.00000 -0.00003 -0.00000 -0.00003 -3.07623 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 -0.00000 0.00000 -0.00000 0.00776 D85 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.201116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233655 5.343577 7.762206 2 9 0 -0.195012 7.364013 1.413511 3 9 0 2.992383 10.100953 4.849067 4 8 0 2.756187 5.899028 5.089614 5 1 0 1.812944 5.707970 5.018624 6 7 0 4.877357 6.224752 1.532651 7 7 0 4.821738 8.232513 2.564229 8 7 0 4.703582 7.230623 3.463410 9 7 0 1.900897 7.716474 8.766763 10 7 0 -0.131966 9.170411 15.925517 11 6 0 4.926993 7.576964 1.426761 12 6 0 4.727076 6.045707 2.829488 13 6 0 4.438119 7.513938 4.849067 14 6 0 2.942629 7.292081 5.172723 15 6 0 2.057946 8.056950 4.146571 16 6 0 1.276796 7.345975 3.236659 17 6 0 0.554169 8.056424 2.295786 18 6 0 0.536883 9.448110 2.272043 19 6 0 1.343635 10.154681 3.147397 20 6 0 2.096032 9.442710 4.037462 21 6 0 2.588077 7.820707 6.500148 22 6 0 2.231508 7.104678 7.621023 23 6 0 1.795016 5.502430 9.373728 24 6 0 1.660197 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083902 26 6 0 1.082914 6.438473 12.146832 27 6 0 0.720036 6.909325 13.394826 28 6 0 0.548807 8.281883 13.593245 29 6 0 0.744183 9.176240 12.536397 30 6 0 1.106485 8.695373 11.293303 31 6 0 0.173185 8.772199 14.880766 32 1 0 5.050798 8.091609 0.488454 33 1 0 4.635404 5.108568 3.350068 34 1 0 1.258710 6.267349 3.204530 35 1 0 -0.149988 9.934337 1.585595 36 1 0 2.596418 8.894749 6.619573 37 1 0 1.645806 4.628382 9.985826 38 1 0 1.215744 5.375036 12.012091 39 1 0 0.570181 6.222230 14.214237 40 1 0 0.610972 10.236208 12.694829 41 1 0 1.259164 9.376218 10.469402 42 1 0 4.716442 8.544595 5.032577 43 1 0 5.024279 6.850040 5.480973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446482 4.551717 0.965013 0.000000 6 N 6.824440 5.200100 5.438445 4.154208 4.670085 7 N 6.485607 5.219792 3.472477 4.011138 4.631437 8 N 5.304822 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654238 4.714384 4.189994 4.253277 10 N 9.320969 14.624136 11.546220 11.681617 11.607390 11 C 7.237399 5.126447 4.671768 4.576501 5.108024 12 C 5.571521 5.288655 4.851070 3.002348 3.660403 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040413 2.343163 3.623949 2.777714 2.479095 17 C 6.329452 1.348745 4.079734 4.160374 3.809671 18 C 7.061736 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669966 4.152148 2.852527 2.983030 23 C 1.677689 8.413724 6.561452 4.408488 4.359989 24 C 2.557174 8.555165 6.030660 4.879780 4.868265 25 C 3.983348 9.782110 7.037237 6.335983 6.299526 26 C 4.663469 10.848681 8.385535 7.272906 7.202633 27 C 6.038958 12.024805 9.401066 8.610642 8.532202 28 C 6.743394 12.236897 9.259628 9.102871 9.041416 29 C 6.300851 11.308618 8.062539 8.381100 8.347937 30 C 4.997368 10.053690 6.860061 7.001915 6.985360 31 C 8.165469 13.545682 10.504687 10.525857 10.456584 32 H 8.270154 5.376211 5.223934 5.589573 6.057051 33 H 5.028975 5.671878 5.465385 2.679982 3.333113 34 H 4.751451 2.554159 4.517371 2.435495 1.977628 35 H 8.056511 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184600 7.625523 5.178840 5.085917 38 H 4.370200 10.875484 8.763541 7.111133 7.026811 39 H 6.720705 12.874307 10.421994 9.388388 9.293451 40 H 7.134543 11.669072 8.200328 9.014010 8.992986 41 H 4.953860 9.390034 5.925998 6.578301 6.593458 42 H 4.884836 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280856 13.507384 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671922 12.096170 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032418 16 C 4.138215 3.715471 3.436216 5.577528 12.896523 17 C 4.756821 4.279628 4.388954 6.618367 13.692382 18 C 5.456780 4.463522 4.868057 6.858606 13.672667 19 C 5.526205 4.016468 4.465336 6.150826 12.900641 20 C 4.936101 3.326329 3.467301 5.038279 12.098098 21 C 5.697710 4.544258 3.747711 2.370785 9.902420 22 C 6.696496 5.792449 4.838673 1.340268 8.877944 23 C 8.456066 7.936225 6.810159 2.298174 7.751986 24 C 8.845828 7.970932 6.994215 1.333311 6.837731 25 C 10.265730 9.271691 8.355295 2.431163 5.370377 26 C 11.274054 10.441439 9.441322 3.705030 4.818494 27 C 12.588215 11.656612 10.705368 4.844057 3.498974 28 C 12.977906 11.827914 10.999130 5.044082 2.586973 29 C 12.119275 10.814860 10.088674 4.204645 3.500544 30 C 10.751454 9.498109 8.740242 2.823604 4.818385 31 C 14.380226 13.175636 12.379700 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048783 34 H 3.986426 4.119105 3.586371 5.783666 13.121938 35 H 6.248041 5.345278 5.864589 7.790649 14.360268 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659215 3.329790 7.685729 38 H 11.133197 10.508590 9.417439 4.060040 5.615701 39 H 13.393073 12.563426 11.562100 5.803322 3.480411 40 H 12.605080 11.152327 10.535753 4.841763 3.482130 41 H 10.143400 8.745956 8.096389 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939634 43 H 4.000227 3.234138 2.078040 4.615479 11.876847 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554653 1.394138 17 C 4.484047 4.662721 4.679594 3.816507 2.384691 18 C 4.846519 5.426306 5.059813 4.341660 2.786182 19 C 4.737686 5.332205 4.409653 3.853986 2.430857 20 C 4.279148 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612906 4.708323 5.823905 24 C 8.970258 7.611200 5.671974 4.773422 5.745353 25 C 10.326426 9.036633 6.992264 6.141007 7.019360 26 C 11.445218 10.012346 8.103789 7.268107 8.220360 27 C 12.703495 11.332633 9.339148 8.525807 9.414736 28 C 12.949469 11.760819 9.600892 8.809953 9.569103 29 C 11.978213 10.949326 8.689272 7.912453 8.565510 30 C 10.639349 9.579435 7.350085 6.542335 7.238000 31 C 14.319131 13.168333 10.973052 10.203267 10.921852 32 H 1.077315 3.125852 4.441174 5.198654 4.726541 33 H 3.142787 1.075936 2.841078 3.309878 3.996331 34 H 4.281571 3.495618 3.790399 2.785577 2.174601 35 H 5.599837 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919357 6.519950 5.651815 6.783940 38 H 11.431144 9.853905 8.140486 7.309866 8.352746 39 H 13.577064 12.121199 10.214493 9.408617 10.341061 40 H 12.355928 11.481618 9.144058 8.407531 8.939553 41 H 9.922683 9.027015 6.720268 5.935696 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989619 22 C 4.493589 5.663694 6.080708 5.486727 4.280964 23 C 6.428906 7.626260 8.221022 7.785524 6.640192 24 C 6.542744 7.631288 7.995665 7.390472 6.288646 25 C 7.847275 8.848308 9.094598 8.426518 7.403394 26 C 8.958366 9.997021 10.337674 9.740021 8.707108 27 C 10.182780 11.159392 11.410314 10.767126 9.791407 28 C 10.424239 11.299709 11.381117 10.642127 9.749585 29 C 9.493085 10.303407 10.270046 9.458859 8.609901 30 C 8.170642 9.037069 9.070512 8.278986 7.361042 31 C 11.782924 12.611074 12.632063 11.872370 11.032868 32 H 4.727757 4.846376 5.039515 5.006926 4.811608 33 H 4.037214 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285104 8.489986 9.163074 8.797466 7.665735 38 H 8.994250 10.101193 10.579192 10.071949 8.995309 39 H 11.057547 12.058773 12.370263 11.770189 10.782693 40 H 9.912303 10.625195 10.452801 9.575849 8.819583 41 H 7.512308 8.309444 8.229432 7.363755 6.486495 42 H 4.061178 5.005282 5.089753 4.185942 2.943367 43 H 4.396195 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250796 2.783405 29 C 6.455518 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810814 9.939995 11.273082 33 H 4.633601 5.291902 6.671387 7.268042 8.717079 34 H 3.878303 4.599224 6.239529 6.582534 7.949906 35 H 6.009765 7.078481 9.169507 8.913320 9.953575 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704208 2.736298 2.159442 39 H 8.132294 6.856326 5.044686 4.638597 3.393280 40 H 6.936689 6.178684 5.902569 4.610848 3.394544 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866304 6.052692 5.870764 7.065938 43 H 2.813538 3.527637 5.234285 5.434537 6.756274 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840416 11.518112 33 H 9.579764 10.930233 11.475752 10.773866 9.402841 34 H 8.945666 10.224697 10.606022 9.788264 8.446698 35 H 11.192892 12.221521 12.140947 11.013370 9.866780 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291629 4.305900 38 H 1.080138 2.124083 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261410 9.411300 9.524874 8.513820 7.228500 43 H 7.754832 9.008835 9.374912 8.573764 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895371 4.154507 0.000000 34 H 11.991127 5.008485 3.572956 0.000000 35 H 13.349779 5.625615 7.021495 4.248786 0.000000 36 H 8.610133 6.652792 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293940 6.987277 10.096630 38 H 4.566940 12.445145 9.316422 8.852750 11.461425 39 H 2.665372 14.559109 11.653174 11.031308 13.182602 40 H 2.667078 13.164610 11.393564 10.307142 11.139357 41 H 4.583047 10.753885 8.960845 7.902115 9.012172 42 H 10.848033 4.578869 3.826707 4.525871 6.123333 43 H 10.750997 5.144652 2.779336 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585885 2.201861 0.000000 39 H 8.302224 4.645081 2.446209 0.000000 40 H 6.530715 6.313263 4.945996 4.292119 0.000000 41 H 4.103808 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021411 8.427016 10.338653 8.855876 43 H 3.372204 6.053392 7.702992 9.823597 9.109508 41 42 43 41 H 0.000000 42 H 6.496417 0.000000 43 H 6.741075 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981878822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629958222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2713. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2713. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2067 270. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001069 -0.000000227 -0.000000552 2 9 -0.000001830 0.000002672 0.000000659 3 9 0.000000793 -0.000000052 0.000000284 4 8 -0.000001577 0.000000073 -0.000000583 5 1 -0.000001671 0.000000658 -0.000000331 6 7 -0.000002460 -0.000000354 -0.000001142 7 7 -0.000000946 -0.000000524 -0.000000702 8 7 -0.000001271 -0.000000702 -0.000000868 9 7 0.000000644 -0.000000291 0.000000128 10 7 0.000003701 -0.000000750 0.000001090 11 6 -0.000001691 -0.000000329 -0.000000830 12 6 -0.000002160 -0.000000596 -0.000001160 13 6 -0.000000691 -0.000000844 -0.000000679 14 6 -0.000000729 -0.000000086 -0.000000283 15 6 -0.000000575 0.000000781 0.000000126 16 6 -0.000001270 0.000001390 0.000000218 17 6 -0.000001144 0.000002000 0.000000612 18 6 -0.000000345 0.000002020 0.000000907 19 6 0.000000409 0.000001402 0.000000907 20 6 0.000000274 0.000000714 0.000000512 21 6 0.000000012 -0.000000158 -0.000000066 22 6 -0.000000048 -0.000000195 -0.000000199 23 6 -0.000000473 -0.000000342 -0.000000369 24 6 0.000000424 -0.000000375 0.000000038 25 6 0.000001124 -0.000000460 0.000000205 26 6 0.000000943 -0.000000566 0.000000025 27 6 0.000001607 -0.000000709 0.000000272 28 6 0.000002466 -0.000000603 0.000000645 29 6 0.000002664 -0.000000458 0.000000774 30 6 0.000001994 -0.000000442 0.000000585 31 6 0.000003138 -0.000000683 0.000000910 32 1 -0.000001675 -0.000000204 -0.000000766 33 1 -0.000002559 -0.000000618 -0.000001342 34 1 -0.000001919 0.000001391 -0.000000033 35 1 -0.000000263 0.000002623 0.000001244 36 1 0.000000684 -0.000000197 0.000000171 37 1 -0.000000804 -0.000000408 -0.000000541 38 1 0.000000266 -0.000000626 -0.000000218 39 1 0.000001443 -0.000000770 0.000000181 40 1 0.000003332 -0.000000438 0.000001100 41 1 0.000002140 -0.000000295 0.000000697 42 1 -0.000000012 -0.000001069 -0.000000568 43 1 -0.000000873 -0.000001354 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= -3.09D-11 DEPred=-1.20D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00349 0.00522 0.00616 0.00978 Eigenvalues --- 0.01172 0.01342 0.01516 0.01619 0.01840 Eigenvalues --- 0.01877 0.01880 0.01968 0.02084 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02282 Eigenvalues --- 0.02292 0.02400 0.02481 0.02495 0.02503 Eigenvalues --- 0.02668 0.03583 0.04698 0.05339 0.05507 Eigenvalues --- 0.05732 0.06399 0.06538 0.07253 0.07402 Eigenvalues --- 0.07954 0.08345 0.09156 0.11906 0.12758 Eigenvalues --- 0.14268 0.15783 0.15912 0.15964 0.15982 Eigenvalues --- 0.16004 0.16005 0.16015 0.16059 0.16100 Eigenvalues --- 0.16132 0.16586 0.19829 0.21713 0.22099 Eigenvalues --- 0.22890 0.23011 0.23101 0.23687 0.23829 Eigenvalues --- 0.23890 0.24307 0.24600 0.24912 0.25025 Eigenvalues --- 0.25115 0.25665 0.25852 0.25889 0.26333 Eigenvalues --- 0.28500 0.28914 0.32867 0.33851 0.34734 Eigenvalues --- 0.34922 0.35447 0.35524 0.35786 0.35841 Eigenvalues --- 0.35877 0.35918 0.35958 0.36134 0.36319 Eigenvalues --- 0.36393 0.36471 0.36786 0.38383 0.40741 Eigenvalues --- 0.41133 0.41513 0.42237 0.42628 0.42968 Eigenvalues --- 0.43862 0.45402 0.45700 0.46237 0.46678 Eigenvalues --- 0.47015 0.47134 0.47481 0.48067 0.49825 Eigenvalues --- 0.50088 0.51999 0.52264 0.52555 0.53420 Eigenvalues --- 0.53886 0.54915 0.55865 0.56882 0.57776 Eigenvalues --- 0.60552 0.67444 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.45347394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69064 0.30936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 -0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 0.00000 2.54876 R4 2.60167 -0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 -0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 -0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 -0.00000 0.00000 2.53274 R14 2.51959 0.00000 -0.00000 0.00000 -0.00000 2.51959 R15 2.19012 0.00000 -0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 0.00000 2.05594 R21 2.94013 -0.00000 -0.00000 0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 -0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 -0.00000 0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 -0.00000 -0.00000 -0.00000 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1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 -0.00000 0.00000 -0.00000 1.95730 A9 2.01040 0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 -0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 -0.00000 0.00000 -0.00000 1.92793 A19 1.88807 -0.00000 0.00000 -0.00000 0.00000 1.88807 A20 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 -0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 -0.00000 0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 0.00000 -0.00000 0.00000 -0.00000 0.05327 D62 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 -0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 -0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 -0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 -0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 -0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 -0.00000 0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 -0.00000 0.00000 -0.00000 -3.11450 D73 -3.06511 0.00000 -0.00000 0.00000 0.00000 -3.06511 D74 0.01700 0.00000 -0.00000 0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D76 3.13379 -0.00000 -0.00000 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-0.00000 -0.00387 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D97 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.780429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233652 5.343577 7.762206 2 9 0 -0.195011 7.364018 1.413509 3 9 0 2.992385 10.100953 4.849068 4 8 0 2.756183 5.899028 5.089614 5 1 0 1.812940 5.707972 5.018623 6 7 0 4.877356 6.224749 1.532652 7 7 0 4.821740 8.232511 2.564230 8 7 0 4.703581 7.230621 3.463411 9 7 0 1.900896 7.716474 8.766763 10 7 0 -0.131964 9.170410 15.925518 11 6 0 4.926995 7.576961 1.426763 12 6 0 4.727074 6.045705 2.829489 13 6 0 4.438118 7.513936 4.849068 14 6 0 2.942628 7.292081 5.172723 15 6 0 2.057946 8.056951 4.146570 16 6 0 1.276796 7.345978 3.236658 17 6 0 0.554171 8.056427 2.295784 18 6 0 0.536887 9.448113 2.272042 19 6 0 1.343638 10.154684 3.147396 20 6 0 2.096034 9.442711 4.037462 21 6 0 2.588076 7.820708 6.500148 22 6 0 2.231506 7.104678 7.621022 23 6 0 1.795014 5.502431 9.373728 24 6 0 1.660196 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082925 6.438474 12.146834 27 6 0 0.720047 6.909326 13.394829 28 6 0 0.548808 8.281883 13.593245 29 6 0 0.744173 9.176238 12.536395 30 6 0 1.106475 8.695372 11.293301 31 6 0 0.173186 8.772198 14.880767 32 1 0 5.050801 8.091606 0.488455 33 1 0 4.635400 5.108565 3.350069 34 1 0 1.258709 6.267351 3.204529 35 1 0 -0.149983 9.934341 1.585592 36 1 0 2.596417 8.894749 6.619573 37 1 0 1.645802 4.628382 9.985826 38 1 0 1.215763 5.375037 12.012095 39 1 0 0.570201 6.222231 14.214242 40 1 0 0.610954 10.236206 12.694825 41 1 0 1.259145 9.376216 10.469398 42 1 0 4.716442 8.544593 5.032578 43 1 0 5.024277 6.850038 5.480974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091300 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446482 4.551717 0.965013 0.000000 6 N 6.824439 5.200099 5.438446 4.154208 4.670085 7 N 6.485606 5.219792 3.472478 4.011138 4.631438 8 N 5.304821 5.311882 3.617603 2.865316 3.618418 9 N 2.598173 7.654240 4.714384 4.189994 4.253278 10 N 9.320969 14.624139 11.546221 11.681617 11.607390 11 C 7.237399 5.126447 4.671769 4.576501 5.108025 12 C 5.571520 5.288655 4.851071 3.002347 3.660403 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040413 2.343163 3.623948 2.777714 2.479095 17 C 6.329453 1.348745 4.079734 4.160374 3.809671 18 C 7.061737 2.369854 3.618941 5.045790 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669967 4.152148 2.852527 2.983030 23 C 1.677689 8.413726 6.561452 4.408488 4.359989 24 C 2.557174 8.555167 6.030660 4.879780 4.868266 25 C 3.983348 9.782112 7.037237 6.335983 6.299526 26 C 4.663469 10.848688 8.385534 7.272906 7.202636 27 C 6.038958 12.024812 9.401065 8.610642 8.532203 28 C 6.743394 12.236900 9.259628 9.102871 9.041416 29 C 6.300851 11.308616 8.062539 8.381100 8.347936 30 C 4.997368 10.053688 6.860062 7.001915 6.985359 31 C 8.165468 13.545685 10.504687 10.525857 10.456585 32 H 8.270154 5.376211 5.223935 5.589573 6.057052 33 H 5.028974 5.671878 5.465385 2.679982 3.333113 34 H 4.751451 2.554159 4.517371 2.435495 1.977628 35 H 8.056512 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408642 9.184602 7.625523 5.178840 5.085917 38 H 4.370200 10.875494 8.763540 7.111133 7.026815 39 H 6.720705 12.874316 10.421994 9.388388 9.293454 40 H 7.134543 11.669067 8.200330 9.014009 8.992984 41 H 4.953860 9.390028 5.925999 6.578300 6.593455 42 H 4.884835 6.213999 2.329873 3.293156 4.059179 43 H 3.906537 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018026 0.000000 10 N 15.521752 14.280856 13.507383 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784539 14.313631 13 C 3.585184 2.425695 1.439022 4.671922 12.096169 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189542 2.854630 4.635382 12.032419 16 C 4.138215 3.715471 3.436216 5.577529 12.896525 17 C 4.756821 4.279628 4.388954 6.618368 13.692384 18 C 5.456780 4.463522 4.868056 6.858607 13.672670 19 C 5.526205 4.016468 4.465336 6.150828 12.900643 20 C 4.936102 3.326329 3.467301 5.038279 12.098100 21 C 5.697710 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838673 1.340268 8.877944 23 C 8.456065 7.936225 6.810158 2.298174 7.751986 24 C 8.845827 7.970932 6.994214 1.333311 6.837731 25 C 10.265730 9.271691 8.355294 2.431163 5.370376 26 C 11.274052 10.441437 9.441319 3.705030 4.818494 27 C 12.588213 11.656610 10.705365 4.844057 3.498974 28 C 12.977906 11.827914 10.999129 5.044082 2.586973 29 C 12.119275 10.814862 10.088676 4.204646 3.500544 30 C 10.751455 9.498111 8.740243 2.823604 4.818385 31 C 14.380225 13.175636 12.379700 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604489 14.048782 34 H 3.986426 4.119104 3.586370 5.783667 13.121940 35 H 6.248041 5.345277 5.864588 7.790651 14.360271 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189531 8.840611 7.659214 3.329790 7.685728 38 H 11.133194 10.508586 9.417435 4.060039 5.615702 39 H 13.393070 12.563423 11.562096 5.803322 3.480411 40 H 12.605081 11.152330 10.535756 4.841764 3.482130 41 H 10.143402 8.745960 8.096392 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939633 43 H 4.000227 3.234138 2.078040 4.615477 11.876846 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554652 1.394138 17 C 4.484046 4.662721 4.679594 3.816507 2.384691 18 C 4.846519 5.426306 5.059813 4.341660 2.786182 19 C 4.737686 5.332205 4.409653 3.853986 2.430857 20 C 4.279148 4.463319 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505277 3.566562 2.556361 3.606767 23 C 8.790178 7.191605 5.612905 4.708323 5.823906 24 C 8.970257 7.611199 5.671973 4.773422 5.745354 25 C 10.326426 9.036632 6.992263 6.141007 7.019361 26 C 11.445216 10.012343 8.103786 7.268106 8.220363 27 C 12.703494 11.332631 9.339145 8.525807 9.414738 28 C 12.949468 11.760818 9.600891 8.809953 9.569104 29 C 11.978214 10.949327 8.689273 7.912453 8.565510 30 C 10.639351 9.579436 7.350087 6.542335 7.237999 31 C 14.319131 13.168332 10.973051 10.203267 10.921853 32 H 1.077315 3.125852 4.441174 5.198654 4.726541 33 H 3.142787 1.075936 2.841078 3.309877 3.996331 34 H 4.281571 3.495617 3.790399 2.785577 2.174601 35 H 5.599837 6.360382 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919356 6.519949 5.651814 6.783941 38 H 11.431141 9.853901 8.140481 7.309865 8.352749 39 H 13.577061 12.121195 10.214489 9.408616 10.341064 40 H 12.355930 11.481620 9.144061 8.407532 8.939552 41 H 9.922685 9.027017 6.720273 5.935696 6.508201 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989620 22 C 4.493590 5.663695 6.080709 5.486727 4.280965 23 C 6.428907 7.626262 8.221024 7.785525 6.640193 24 C 6.542745 7.631290 7.995667 7.390473 6.288647 25 C 7.847277 8.848310 9.094600 8.426520 7.403395 26 C 8.958370 9.997027 10.337680 9.740024 8.707110 27 C 10.182783 11.159397 11.410319 10.767130 9.791409 28 C 10.424241 11.299712 11.381120 10.642129 9.749586 29 C 9.493084 10.303406 10.270045 9.458859 8.609901 30 C 8.170641 9.037067 9.070511 8.278985 7.361042 31 C 11.782926 12.611077 12.632066 11.872372 11.032869 32 H 4.727757 4.846376 5.039515 5.006926 4.811609 33 H 4.037214 5.143718 6.065610 6.028273 5.070080 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842407 3.900372 2.686623 37 H 7.285106 8.489988 9.163076 8.797467 7.665736 38 H 8.994256 10.101201 10.579200 10.071954 8.995311 39 H 11.057552 12.058780 12.370270 11.770194 10.782696 40 H 9.912300 10.625192 10.452798 9.575848 8.819582 41 H 7.512304 8.309439 8.229427 7.363753 6.486494 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783405 29 C 6.455518 5.537545 4.960201 3.745662 2.413893 30 C 5.092592 4.157118 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810813 9.939995 11.273082 33 H 4.633600 5.291901 6.671386 7.268041 8.717077 34 H 3.878304 4.599224 6.239530 6.582536 7.949907 35 H 6.009765 7.078482 9.169509 8.913322 9.953578 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933581 38 H 6.184344 4.827516 2.704209 2.736298 2.159442 39 H 8.132293 6.856325 5.044687 4.638597 3.393280 40 H 6.936690 6.178684 5.902569 4.610848 3.394544 41 H 4.465490 3.770758 4.061263 2.659502 2.142519 42 H 2.684719 3.866304 6.052691 5.870764 7.065937 43 H 2.813538 3.527636 5.234283 5.434535 6.756272 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425566 13.664835 13.857838 12.840418 11.518113 33 H 9.579761 10.930230 11.475750 10.773866 9.402841 34 H 8.945670 10.224700 10.606023 9.788263 8.446697 35 H 11.192899 12.221528 12.140950 11.013370 9.866779 36 H 6.234947 7.305255 7.293861 6.206353 4.909522 37 H 2.874582 4.204881 5.250232 5.291629 4.305899 38 H 1.080138 2.124083 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261406 9.411297 9.524874 8.513822 7.228503 43 H 7.754827 9.008830 9.374911 8.573766 7.248281 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895369 4.154507 0.000000 34 H 11.991128 5.008485 3.572955 0.000000 35 H 13.349782 5.625614 7.021495 4.248786 0.000000 36 H 8.610133 6.652793 5.402064 4.511675 5.827901 37 H 6.580293 10.667145 7.293939 6.987278 10.096632 38 H 4.566940 12.445142 9.316417 8.852756 11.461435 39 H 2.665372 14.559107 11.653170 11.031313 13.182611 40 H 2.667078 13.164612 11.393565 10.307139 11.139354 41 H 4.583047 10.753887 8.960847 7.902111 9.012166 42 H 10.848032 4.578869 3.826707 4.525870 6.123332 43 H 10.750995 5.144652 2.779336 4.438607 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585884 2.201862 0.000000 39 H 8.302223 4.645081 2.446209 0.000000 40 H 6.530716 6.313262 4.945996 4.292119 0.000000 41 H 4.103810 4.788034 4.288500 4.944303 2.472299 42 H 2.671267 7.021410 8.427010 10.338648 8.855881 43 H 3.372204 6.053391 7.702984 9.823590 9.109512 41 42 43 41 H 0.000000 42 H 6.496423 0.000000 43 H 6.741081 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981773377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629852773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2122 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2106 1786. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 2 cycles NFock= 2 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 -0.000001093 -0.000000173 -0.000000426 2 9 -0.000001853 0.000002649 0.000000625 3 9 0.000000731 -0.000000074 0.000000239 4 8 -0.000001619 0.000000068 -0.000000579 5 1 -0.000001620 0.000000662 -0.000000332 6 7 -0.000002459 -0.000000350 -0.000001123 7 7 -0.000000947 -0.000000508 -0.000000753 8 7 -0.000001262 -0.000000714 -0.000000848 9 7 0.000000651 -0.000000382 0.000000114 10 7 0.000003689 -0.000000737 0.000001122 11 6 -0.000001694 -0.000000320 -0.000000814 12 6 -0.000002159 -0.000000627 -0.000001192 13 6 -0.000000698 -0.000000830 -0.000000621 14 6 -0.000000797 -0.000000054 -0.000000176 15 6 -0.000000547 0.000000714 0.000000144 16 6 -0.000001222 0.000001429 0.000000259 17 6 -0.000001181 0.000001844 0.000000602 18 6 -0.000000513 0.000001742 0.000000735 19 6 0.000000471 0.000002158 0.000000954 20 6 0.000000472 0.000000400 0.000000712 21 6 -0.000000026 -0.000000181 0.000000029 22 6 -0.000000000 -0.000000145 -0.000000340 23 6 -0.000000455 -0.000000312 -0.000000475 24 6 0.000000406 -0.000000353 0.000000045 25 6 0.000001136 -0.000000475 0.000000194 26 6 0.000000939 -0.000000544 -0.000000018 27 6 0.000001586 -0.000000688 0.000000265 28 6 0.000002452 -0.000000584 0.000000688 29 6 0.000002679 -0.000000471 0.000000794 30 6 0.000002011 -0.000000463 0.000000598 31 6 0.000003171 -0.000000724 0.000000810 32 1 -0.000001677 -0.000000206 -0.000000765 33 1 -0.000002557 -0.000000608 -0.000001341 34 1 -0.000001923 0.000001404 -0.000000042 35 1 -0.000000284 0.000002667 0.000001215 36 1 0.000000689 -0.000000279 0.000000159 37 1 -0.000000791 -0.000000374 -0.000000559 38 1 0.000000242 -0.000000619 -0.000000218 39 1 0.000001422 -0.000000772 0.000000171 40 1 0.000003354 -0.000000441 0.000001100 41 1 0.000002159 -0.000000292 0.000000710 42 1 -0.000000009 -0.000001088 -0.000000580 43 1 -0.000000873 -0.000001345 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000063 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= 5.00D-12 DEPred=-1.78D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00086 0.00327 0.00501 0.00610 0.00994 Eigenvalues --- 0.01166 0.01335 0.01521 0.01619 0.01840 Eigenvalues --- 0.01877 0.01890 0.01950 0.02091 0.02119 Eigenvalues --- 0.02123 0.02164 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02235 0.02254 0.02257 0.02283 Eigenvalues --- 0.02318 0.02416 0.02483 0.02502 0.02505 Eigenvalues --- 0.02676 0.03590 0.04706 0.05327 0.05516 Eigenvalues --- 0.05782 0.06389 0.06506 0.07250 0.07473 Eigenvalues --- 0.07951 0.08348 0.09171 0.11941 0.12774 Eigenvalues --- 0.14473 0.15792 0.15924 0.15959 0.15985 Eigenvalues --- 0.16004 0.16005 0.16013 0.16067 0.16117 Eigenvalues --- 0.16144 0.16587 0.19755 0.21772 0.22115 Eigenvalues --- 0.22879 0.23009 0.23128 0.23692 0.23812 Eigenvalues --- 0.23893 0.24344 0.24622 0.24912 0.25025 Eigenvalues --- 0.25129 0.25666 0.25852 0.25924 0.26360 Eigenvalues --- 0.28513 0.28970 0.32888 0.33972 0.34759 Eigenvalues --- 0.34915 0.35497 0.35526 0.35796 0.35843 Eigenvalues --- 0.35877 0.35920 0.35957 0.36135 0.36316 Eigenvalues --- 0.36401 0.36486 0.36803 0.38170 0.40761 Eigenvalues --- 0.41188 0.41375 0.42308 0.42627 0.42969 Eigenvalues --- 0.43968 0.45435 0.45472 0.46236 0.46713 Eigenvalues --- 0.47011 0.47124 0.47462 0.47993 0.49926 Eigenvalues --- 0.50360 0.52136 0.52258 0.52572 0.53417 Eigenvalues --- 0.54002 0.54953 0.56233 0.57031 0.57841 Eigenvalues --- 0.60604 0.67513 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.90395909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62481293D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 -0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 -0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85587 0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 -0.00000 0.00000 0.00000 0.00000 2.12479 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 -0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00001 0.00001 3.13748 D5 -2.84919 0.00000 0.00000 0.00001 0.00001 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00001 0.00001 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31399 D8 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0.00000 1.01810 D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10453 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94593 D48 1.20591 -0.00000 0.00000 -0.00001 -0.00001 1.20590 D49 2.24317 -0.00000 0.00000 -0.00001 -0.00001 2.24316 D50 -0.88818 -0.00000 0.00000 -0.00001 -0.00001 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 -0.00000 -0.00000 3.05201 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03857 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 0.00001 0.00001 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00001 -0.00001 -0.00110 D79 -3.08771 -0.00000 0.00000 -0.00008 -0.00008 -3.08778 D80 0.05495 -0.00000 0.00000 -0.00007 -0.00007 0.05487 D81 0.06431 -0.00000 0.00000 -0.00008 -0.00008 0.06423 D82 -3.07622 -0.00000 0.00000 -0.00008 -0.00008 -3.07629 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13490 -0.00000 0.00000 -0.00001 -0.00001 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00001 0.00001 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.273943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233681 5.343578 7.762211 2 9 0 -0.195021 7.363980 1.413530 3 9 0 2.992367 10.100956 4.849064 4 8 0 2.756210 5.899029 5.089619 5 1 0 1.812969 5.707963 5.018628 6 7 0 4.877352 6.224765 1.532645 7 7 0 4.821720 8.232529 2.564219 8 7 0 4.703585 7.230639 3.463403 9 7 0 1.900905 7.716474 8.766764 10 7 0 -0.131987 9.170413 15.925509 11 6 0 4.926971 7.576978 1.426752 12 6 0 4.727089 6.045722 2.829483 13 6 0 4.438127 7.513954 4.849061 14 6 0 2.942641 7.292084 5.172725 15 6 0 2.057945 8.056943 4.146576 16 6 0 1.276797 7.345959 3.236670 17 6 0 0.554160 8.056399 2.295799 18 6 0 0.536864 9.448085 2.272051 19 6 0 1.343613 10.154668 3.147399 20 6 0 2.096019 9.442703 4.037463 21 6 0 2.588089 7.820710 6.500151 22 6 0 2.231523 7.104679 7.621025 23 6 0 1.795036 5.502431 9.373731 24 6 0 1.660207 6.847715 9.749128 25 6 0 1.278625 7.323805 11.083902 26 6 0 1.082841 6.438468 12.146813 27 6 0 0.719957 6.909321 13.394805 28 6 0 0.548799 8.281885 13.593241 29 6 0 0.744252 9.176247 12.536412 30 6 0 1.106558 8.695379 11.293319 31 6 0 0.173170 8.772201 14.880760 32 1 0 5.050759 8.091623 0.488441 33 1 0 4.635435 5.108582 3.350066 34 1 0 1.258721 6.267333 3.204544 35 1 0 -0.150014 9.934304 1.585602 36 1 0 2.596424 8.894751 6.619574 37 1 0 1.645835 4.628381 9.985830 38 1 0 1.215610 5.375025 12.012059 39 1 0 0.570042 6.222221 14.214201 40 1 0 0.611095 10.236220 12.694856 41 1 0 1.259295 9.376228 10.469433 42 1 0 4.716442 8.544613 5.032568 43 1 0 5.024296 6.850061 5.480964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091288 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779264 4.936544 4.215427 0.000000 5 H 2.799469 4.446475 4.551716 0.965012 0.000000 6 N 6.824440 5.200093 5.438443 4.154205 4.670076 7 N 6.485608 5.219784 3.472474 4.011134 4.631429 8 N 5.304826 5.311883 3.617603 2.865316 3.618415 9 N 2.598172 7.654228 4.714384 4.189993 4.253278 10 N 9.320970 14.624114 11.546217 11.681616 11.607389 11 C 7.237398 5.126436 4.671765 4.576496 5.108013 12 C 5.571525 5.288657 4.851072 3.002349 3.660400 13 C 4.249301 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407929 1.951754 15 C 4.523942 3.609099 2.354702 2.456318 2.517577 16 C 5.040404 2.343163 3.623949 2.777713 2.479089 17 C 6.329443 1.348745 4.079734 4.160372 3.809665 18 C 7.061729 2.369854 3.618941 5.045788 4.812550 19 C 6.725719 3.627897 2.370008 4.886523 4.847161 20 C 5.540354 4.056474 1.376747 3.755064 3.871832 21 C 2.802603 5.816185 2.844126 2.389711 2.694331 22 C 1.766752 6.669959 4.152148 2.852526 2.983031 23 C 1.677689 8.413708 6.561452 4.408488 4.359987 24 C 2.557174 8.555150 6.030660 4.879780 4.868265 25 C 3.983348 9.782093 7.037236 6.335982 6.299525 26 C 4.663469 10.848634 8.385538 7.272904 7.202621 27 C 6.038959 12.024759 9.401067 8.610640 8.532191 28 C 6.743395 12.236877 9.259626 9.102870 9.041415 29 C 6.300852 11.308626 8.062532 8.381101 8.347947 30 C 4.997369 10.053704 6.860054 7.001915 6.985372 31 C 8.165469 13.545661 10.504683 10.525856 10.456583 32 H 8.270151 5.376194 5.223929 5.589567 6.057038 33 H 5.028983 5.671887 5.465388 2.679989 3.333117 34 H 4.751441 2.554159 4.517372 2.435493 1.977621 35 H 8.056504 2.576471 4.533488 6.083396 5.787998 36 H 3.748071 6.102321 2.178625 3.367588 3.651363 37 H 2.408641 9.184583 7.625522 5.178838 5.085915 38 H 4.370201 10.875414 8.763548 7.111132 7.026789 39 H 6.720706 12.874242 10.421998 9.388386 9.293433 40 H 7.134544 11.669101 8.200317 9.014010 8.993003 41 H 4.953861 9.390077 5.925986 6.578302 6.593481 42 H 4.884841 6.214000 2.329874 3.293156 4.059178 43 H 3.906547 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257954 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018030 0.000000 10 N 15.521755 14.280858 13.507389 7.582495 0.000000 11 C 1.357260 1.317063 2.077932 7.940549 15.438460 12 C 1.317735 2.204868 1.344037 6.784543 14.313637 13 C 3.585184 2.425695 1.439022 4.671928 12.096177 14 C 4.258223 3.349579 2.454890 3.765957 11.340362 15 C 4.258940 3.189535 2.854631 4.635376 12.032409 16 C 4.138209 3.715464 3.436217 5.577520 12.896509 17 C 4.756814 4.279619 4.388953 6.618358 13.692364 18 C 5.456771 4.463511 4.868054 6.858599 13.672651 19 C 5.526199 4.016460 4.465335 6.150823 12.900629 20 C 4.936097 3.326322 3.467301 5.038276 12.098090 21 C 5.697709 4.544256 3.747712 2.370785 9.902418 22 C 6.696494 5.792448 4.838675 1.340268 8.877944 23 C 8.456067 7.936228 6.810165 2.298174 7.751987 24 C 8.845829 7.970934 6.994220 1.333311 6.837731 25 C 10.265732 9.271694 8.355300 2.431163 5.370377 26 C 11.274065 10.441455 9.441341 3.705031 4.818494 27 C 12.588224 11.656626 10.705386 4.844058 3.498973 28 C 12.977908 11.827917 10.999135 5.044082 2.586973 29 C 12.119268 10.814850 10.088667 4.204643 3.500544 30 C 10.751446 9.498097 8.740232 2.823601 4.818385 31 C 14.380227 13.175638 12.379705 6.440541 1.158963 32 H 2.146063 2.093123 3.116443 8.865266 16.319550 33 H 2.146488 3.226655 2.126174 6.604496 14.048792 34 H 3.986421 4.119099 3.586371 5.783658 13.121924 35 H 6.248031 5.345266 5.864585 7.790643 14.360250 36 H 6.181287 4.672942 4.143768 2.546077 9.701579 37 H 9.189531 8.840613 7.659219 3.329790 7.685733 38 H 11.133217 10.508617 9.417472 4.060043 5.615700 39 H 13.393088 12.563447 11.562126 5.803324 3.480411 40 H 12.605066 11.152307 10.535736 4.841760 3.482130 41 H 10.143384 8.745932 8.096366 2.462829 5.634429 42 H 4.202029 2.490227 2.046698 4.749450 11.939642 43 H 4.000227 3.234139 2.078039 4.615487 11.876860 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248653 3.198196 1.546113 0.000000 15 C 3.982351 3.592224 2.540391 1.555853 0.000000 16 C 4.080802 3.709573 3.552750 2.554652 1.394138 17 C 4.484034 4.662722 4.679593 3.816507 2.384690 18 C 4.846505 5.426305 5.059812 4.341660 2.786182 19 C 4.737675 5.332206 4.409653 3.853987 2.430858 20 C 4.279140 4.463320 3.140738 2.575024 1.390570 21 C 5.591883 4.604314 2.498568 1.472145 2.424082 22 C 6.771819 5.505281 3.566566 2.556361 3.606762 23 C 8.790179 7.191612 5.612913 4.708323 5.823899 24 C 8.970257 7.611205 5.671981 4.773423 5.745347 25 C 10.326426 9.036638 6.992271 6.141007 7.019353 26 C 11.445228 10.012363 8.103814 7.268109 8.220345 27 C 12.703505 11.332649 9.339171 8.525809 9.414721 28 C 12.949469 11.760825 9.600900 8.809953 9.569096 29 C 11.978203 10.949321 8.689263 7.912450 8.565510 30 C 10.639339 9.579429 7.350074 6.542332 7.238002 31 C 14.319131 13.168338 10.973059 10.203266 10.921843 32 H 1.077315 3.125852 4.441173 5.198648 4.726530 33 H 3.142787 1.075936 2.841079 3.309882 3.996338 34 H 4.281563 3.495620 3.790399 2.785577 2.174601 35 H 5.599821 6.360381 6.128564 5.423402 3.867577 36 H 5.842378 5.198220 2.903996 2.186728 2.666008 37 H 9.629013 7.919361 6.519956 5.651814 6.783934 38 H 11.431164 9.853934 8.140526 7.309872 8.352726 39 H 13.577079 12.121221 10.214525 9.408620 10.341041 40 H 12.355911 11.481606 9.144037 8.407526 8.939559 41 H 9.922662 9.026998 6.720240 5.935690 6.508215 42 H 3.739325 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786691 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810921 2.398164 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548969 4.676429 4.973198 4.270483 2.989620 22 C 4.493583 5.663687 6.080703 5.486724 4.280962 23 C 6.428894 7.626248 8.221012 7.785518 6.640187 24 C 6.542733 7.631276 7.995655 7.390466 6.288641 25 C 7.847263 8.848294 9.094586 8.426511 7.403389 26 C 8.958337 9.996984 10.337640 9.739999 8.707095 27 C 10.182751 11.159355 11.410280 10.767105 9.791395 28 C 10.424226 11.299693 11.381103 10.642117 9.749578 29 C 9.493089 10.303414 10.270054 9.458863 8.609901 30 C 8.170649 9.037080 9.070524 8.278993 7.361044 31 C 11.782910 12.611057 12.632048 11.872358 11.032860 32 H 4.727744 4.846358 5.039494 5.006910 4.811597 33 H 4.037223 5.143726 6.065615 6.028279 5.070084 34 H 1.079256 2.126730 3.392316 3.888682 3.387890 35 H 3.385460 2.127620 1.086012 2.172255 3.361243 36 H 3.947684 4.854762 4.842409 3.900375 2.686625 37 H 7.285093 8.489973 9.163064 8.797460 7.665730 38 H 8.994207 10.101138 10.579143 10.071919 8.995293 39 H 11.057508 12.058722 12.370216 11.770160 10.782676 40 H 9.912318 10.625218 10.452824 9.575864 8.819587 41 H 7.512333 8.309480 8.229468 7.363780 6.486506 42 H 4.061179 5.005282 5.089753 4.185942 2.943368 43 H 4.396194 5.619844 6.097860 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551229 1.467613 0.000000 26 C 6.005094 4.716573 3.012203 2.499945 1.397115 27 C 7.201166 5.971560 4.393651 3.765478 2.413333 28 C 7.394816 6.315436 5.204107 4.250797 2.783405 29 C 6.455514 5.537544 4.960203 3.745662 2.413893 30 C 5.092587 4.157117 3.788633 2.470813 1.398098 31 C 8.773356 7.727949 6.606755 5.678782 4.211414 32 H 6.502214 7.732781 9.810811 9.939993 11.273080 33 H 4.633605 5.291908 6.671396 7.268050 8.717087 34 H 3.878301 4.599217 6.239517 6.582523 7.949894 35 H 6.009765 7.078476 9.169496 8.913309 9.953563 36 H 1.080693 2.083367 4.442459 3.854993 4.912707 37 H 4.819622 3.473814 1.077445 2.231967 2.933584 38 H 6.184351 4.827521 2.704207 2.736300 2.159442 39 H 8.132297 6.856327 5.044686 4.638597 3.393280 40 H 6.936683 6.178681 5.902571 4.610848 3.394545 41 H 4.465482 3.770754 4.061266 2.659502 2.142519 42 H 2.684720 3.866308 6.052700 5.870772 7.065947 43 H 2.813540 3.527644 5.234297 5.434549 6.756286 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402438 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707673 32 H 12.425575 13.664842 13.857836 12.840405 11.518100 33 H 9.579784 10.930252 11.475760 10.773864 9.402838 34 H 8.945635 10.224667 10.606009 9.788269 8.446706 35 H 11.192853 12.221482 12.140931 11.013382 9.866797 36 H 6.234952 7.305259 7.293860 6.206347 4.909516 37 H 2.874582 4.204883 5.250237 5.291635 4.305905 38 H 1.080138 2.124082 3.375590 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865982 3.401476 2.151837 1.079990 2.141024 41 H 3.387503 3.864495 3.385346 2.139547 1.079663 42 H 8.261439 9.411327 9.524882 8.513807 7.228485 43 H 7.754870 9.008869 9.374925 8.573754 7.248265 31 32 33 34 35 31 C 0.000000 32 H 15.211604 0.000000 33 H 12.895379 4.154506 0.000000 34 H 11.991113 5.008473 3.572965 0.000000 35 H 13.349762 5.625591 7.021499 4.248786 0.000000 36 H 8.610131 6.652786 5.402067 4.511675 5.827904 37 H 6.580298 10.667143 7.293947 6.987264 10.096619 38 H 4.566939 12.445161 9.316453 8.852705 11.461367 39 H 2.665371 14.559120 11.653199 11.031267 13.182547 40 H 2.667078 13.164592 11.393555 10.307158 11.139388 41 H 4.583047 10.753864 8.960832 7.902141 9.012216 42 H 10.848041 4.578871 3.826706 4.525871 6.123333 43 H 10.751009 5.144653 2.779332 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585895 2.201857 0.000000 39 H 8.302229 4.645081 2.446208 0.000000 40 H 6.530706 6.313269 4.945996 4.292119 0.000000 41 H 4.103796 4.788041 4.288500 4.944302 2.472299 42 H 2.671266 7.021417 8.427063 10.338691 8.855849 43 H 3.372203 6.053402 7.703052 9.823645 9.109482 41 42 43 41 H 0.000000 42 H 6.496379 0.000000 43 H 6.741036 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0986722705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0634801984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000071 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2973 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2959 851. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001094 -0.000000179 -0.000000644 2 9 -0.000001760 0.000002699 0.000000659 3 9 0.000000806 -0.000000155 0.000000254 4 8 -0.000001339 -0.000000004 -0.000000557 5 1 -0.000001873 0.000000649 -0.000000277 6 7 -0.000002083 -0.000000238 -0.000001437 7 7 -0.000001114 -0.000000683 -0.000000503 8 7 -0.000001113 -0.000000889 -0.000001110 9 7 0.000000687 -0.000000057 -0.000000051 10 7 0.000003793 -0.000000803 0.000000927 11 6 -0.000001779 -0.000000376 -0.000000990 12 6 -0.000002534 -0.000000236 -0.000000691 13 6 -0.000000713 -0.000000883 -0.000000573 14 6 -0.000000780 0.000000037 -0.000000206 15 6 -0.000000490 0.000000530 0.000000176 16 6 -0.000001316 0.000001402 0.000000073 17 6 -0.000001130 0.000002445 0.000000652 18 6 -0.000000181 0.000002054 0.000001105 19 6 0.000000098 0.000000698 0.000000627 20 6 0.000000340 0.000001202 0.000000514 21 6 0.000000169 -0.000000262 -0.000000604 22 6 -0.000000084 -0.000000418 0.000000273 23 6 -0.000000426 -0.000000484 -0.000000491 24 6 0.000000346 -0.000000416 0.000000156 25 6 0.000001167 -0.000000282 0.000000117 26 6 0.000000902 -0.000000667 0.000000178 27 6 0.000001608 -0.000000537 0.000000322 28 6 0.000002560 -0.000000767 0.000000468 29 6 0.000002616 -0.000000490 0.000000894 30 6 0.000002013 -0.000000413 0.000000492 31 6 0.000002964 -0.000000566 0.000001207 32 1 -0.000001644 -0.000000216 -0.000000825 33 1 -0.000002631 -0.000000690 -0.000001320 34 1 -0.000001973 0.000001398 -0.000000048 35 1 -0.000000235 0.000002609 0.000001316 36 1 0.000000649 -0.000000016 0.000000240 37 1 -0.000000831 -0.000000488 -0.000000475 38 1 0.000000301 -0.000000693 -0.000000263 39 1 0.000001456 -0.000000782 0.000000188 40 1 0.000003319 -0.000000413 0.000001096 41 1 0.000002123 -0.000000284 0.000000676 42 1 0.000000018 -0.000000980 -0.000000541 43 1 -0.000000811 -0.000001360 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000095 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 DE= 5.91D-12 DEPred=-1.27D-11 R=-4.64D-01 Trust test=-4.64D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00085 0.00350 0.00518 0.00611 0.00976 Eigenvalues --- 0.01170 0.01340 0.01513 0.01619 0.01840 Eigenvalues --- 0.01875 0.01878 0.01973 0.02084 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02231 0.02254 0.02257 0.02288 Eigenvalues --- 0.02299 0.02405 0.02481 0.02496 0.02504 Eigenvalues --- 0.02672 0.03583 0.04693 0.05339 0.05516 Eigenvalues --- 0.05733 0.06408 0.06545 0.07263 0.07374 Eigenvalues --- 0.07952 0.08343 0.09151 0.11906 0.12763 Eigenvalues --- 0.14187 0.15786 0.15897 0.15964 0.15979 Eigenvalues --- 0.16004 0.16005 0.16014 0.16063 0.16102 Eigenvalues --- 0.16131 0.16589 0.19838 0.21677 0.22098 Eigenvalues --- 0.22861 0.23008 0.23106 0.23689 0.23816 Eigenvalues --- 0.23877 0.24308 0.24592 0.24907 0.25016 Eigenvalues --- 0.25132 0.25629 0.25849 0.25935 0.26356 Eigenvalues --- 0.28521 0.28934 0.32859 0.33843 0.34758 Eigenvalues --- 0.34925 0.35468 0.35531 0.35781 0.35843 Eigenvalues --- 0.35877 0.35922 0.35959 0.36138 0.36322 Eigenvalues --- 0.36400 0.36468 0.36783 0.38404 0.40754 Eigenvalues --- 0.41138 0.41524 0.42264 0.42622 0.42968 Eigenvalues --- 0.43877 0.45393 0.45732 0.46242 0.46688 Eigenvalues --- 0.46996 0.47141 0.47502 0.47943 0.49965 Eigenvalues --- 0.50114 0.51926 0.52247 0.52548 0.53425 Eigenvalues --- 0.53989 0.54942 0.55949 0.56932 0.57703 Eigenvalues --- 0.60550 0.67501 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.64575340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34417 0.65583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 -0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 -0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 -0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 -0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 0.00000 2.51959 R15 2.19012 -0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 -0.00000 0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 -0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 -0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 -0.00000 0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 -0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R33 2.65161 0.00000 -0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 0.00000 -0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 -0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 -0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 0.00000 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3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 -0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 -0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 -0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 0.00000 -3.00947 D67 -0.03857 -0.00000 -0.00000 0.00000 -0.00000 -0.03857 D68 3.05660 -0.00000 -0.00000 0.00000 -0.00000 3.05660 D69 3.04875 -0.00000 -0.00000 0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 -0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 -0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 -0.00000 -0.00000 -0.00001 -3.11450 D73 -3.06510 0.00000 -0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 -0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 -0.00000 0.00000 -0.00000 3.13379 D77 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Maximum Force 0.000001 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=-2.845785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233660 5.343578 7.762207 2 9 0 -0.195012 7.364005 1.413511 3 9 0 2.992375 10.100954 4.849067 4 8 0 2.756190 5.899029 5.089615 5 1 0 1.812948 5.707969 5.018624 6 7 0 4.877360 6.224754 1.532652 7 7 0 4.821735 8.232517 2.564228 8 7 0 4.703582 7.230627 3.463410 9 7 0 1.900897 7.716474 8.766763 10 7 0 -0.131966 9.170411 15.925517 11 6 0 4.926992 7.576967 1.426761 12 6 0 4.727080 6.045711 2.829489 13 6 0 4.438119 7.513943 4.849067 14 6 0 2.942629 7.292082 5.172723 15 6 0 2.057944 8.056948 4.146571 16 6 0 1.276796 7.345971 3.236659 17 6 0 0.554167 8.056418 2.295786 18 6 0 0.536879 9.448104 2.272042 19 6 0 1.343628 10.154679 3.147396 20 6 0 2.096027 9.442708 4.037461 21 6 0 2.588076 7.820708 6.500148 22 6 0 2.231510 7.104678 7.621023 23 6 0 1.795021 5.502431 9.373728 24 6 0 1.660199 6.847715 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082897 6.438472 12.146827 27 6 0 0.720018 6.909324 13.394821 28 6 0 0.548808 8.281883 13.593245 29 6 0 0.744202 9.176241 12.536401 30 6 0 1.106503 8.695374 11.293307 31 6 0 0.173184 8.772198 14.880766 32 1 0 5.050795 8.091611 0.488453 33 1 0 4.635410 5.108571 3.350070 34 1 0 1.258713 6.267345 3.204531 35 1 0 -0.149994 9.934329 1.585593 36 1 0 2.596415 8.894750 6.619573 37 1 0 1.645813 4.628382 9.985827 38 1 0 1.215712 5.375033 12.012082 39 1 0 0.570149 6.222227 14.214229 40 1 0 0.611004 10.236211 12.694837 41 1 0 1.259196 9.376220 10.469410 42 1 0 4.716438 8.544600 5.032576 43 1 0 5.024281 6.850047 5.480973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779264 4.936546 4.215427 0.000000 5 H 2.799469 4.446481 4.551716 0.965013 0.000000 6 N 6.824439 5.200100 5.438446 4.154208 4.670084 7 N 6.485606 5.219791 3.472478 4.011137 4.631437 8 N 5.304821 5.311883 3.617603 2.865316 3.618418 9 N 2.598173 7.654239 4.714383 4.189994 4.253278 10 N 9.320969 14.624137 11.546219 11.681616 11.607390 11 C 7.237398 5.126447 4.671769 4.576500 5.108023 12 C 5.571520 5.288656 4.851071 3.002348 3.660402 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040412 2.343163 3.623948 2.777714 2.479095 17 C 6.329451 1.348745 4.079734 4.160374 3.809670 18 C 7.061735 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627896 2.370008 4.886523 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802602 5.816187 2.844125 2.389711 2.694329 22 C 1.766752 6.669967 4.152147 2.852526 2.983030 23 C 1.677689 8.413723 6.561451 4.408488 4.359989 24 C 2.557174 8.555165 6.030659 4.879780 4.868266 25 C 3.983348 9.782110 7.037235 6.335983 6.299526 26 C 4.663469 10.848674 8.385534 7.272905 7.202630 27 C 6.038958 12.024799 9.401065 8.610641 8.532199 28 C 6.743394 12.236898 9.259627 9.102870 9.041416 29 C 6.300851 11.308625 8.062536 8.381100 8.347940 30 C 4.997369 10.053699 6.860059 7.001915 6.985364 31 C 8.165469 13.545683 10.504685 10.525856 10.456585 32 H 8.270153 5.376210 5.223936 5.589573 6.057050 33 H 5.028974 5.671880 5.465386 2.679983 3.333113 34 H 4.751450 2.554159 4.517371 2.435495 1.977628 35 H 8.056511 2.576471 4.533488 6.083397 5.788001 36 H 3.748070 6.102321 2.178624 3.367588 3.651361 37 H 2.408642 9.184599 7.625522 5.178839 5.085916 38 H 4.370200 10.875470 8.763541 7.111132 7.026805 39 H 6.720705 12.874296 10.421994 9.388387 9.293447 40 H 7.134543 11.669085 8.200325 9.014010 8.992991 41 H 4.953861 9.390050 5.925994 6.578301 6.593465 42 H 4.884836 6.213999 2.329872 3.293156 4.059179 43 H 3.906538 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018026 0.000000 10 N 15.521752 14.280856 13.507383 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784539 14.313631 13 C 3.585184 2.425695 1.439022 4.671922 12.096169 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032418 16 C 4.138215 3.715470 3.436216 5.577528 12.896523 17 C 4.756822 4.279627 4.388954 6.618367 13.692382 18 C 5.456781 4.463521 4.868057 6.858606 13.672668 19 C 5.526207 4.016469 4.465337 6.150827 12.900641 20 C 4.936102 3.326329 3.467302 5.038279 12.098098 21 C 5.697710 4.544258 3.747711 2.370785 9.902419 22 C 6.696495 5.792448 4.838672 1.340268 8.877944 23 C 8.456065 7.936225 6.810158 2.298174 7.751986 24 C 8.845827 7.970932 6.994215 1.333311 6.837731 25 C 10.265730 9.271691 8.355294 2.431163 5.370377 26 C 11.274055 10.441442 9.441324 3.705030 4.818494 27 C 12.588215 11.656614 10.705370 4.844057 3.498974 28 C 12.977905 11.827914 10.999129 5.044082 2.586973 29 C 12.119272 10.814857 10.088671 4.204645 3.500544 30 C 10.751451 9.498105 8.740238 2.823603 4.818385 31 C 14.380225 13.175636 12.379699 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604489 14.048782 34 H 3.986426 4.119104 3.586370 5.783666 13.121939 35 H 6.248042 5.345277 5.864589 7.790650 14.360269 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189530 8.840610 7.659214 3.329790 7.685730 38 H 11.133200 10.508595 9.417445 4.060040 5.615701 39 H 13.393075 12.563429 11.562104 5.803322 3.480411 40 H 12.605076 11.152322 10.535747 4.841763 3.482130 41 H 10.143396 8.745950 8.096382 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939633 43 H 4.000227 3.234138 2.078040 4.615478 11.876846 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592223 2.540391 1.555852 0.000000 16 C 4.080811 3.709572 3.552750 2.554652 1.394138 17 C 4.484046 4.662722 4.679594 3.816507 2.384691 18 C 4.846519 5.426307 5.059813 4.341660 2.786182 19 C 4.737687 5.332207 4.409653 3.853987 2.430858 20 C 4.279148 4.463320 3.140738 2.575024 1.390570 21 C 5.591886 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505277 3.566561 2.556361 3.606766 23 C 8.790178 7.191605 5.612906 4.708323 5.823905 24 C 8.970257 7.611199 5.671974 4.773422 5.745353 25 C 10.326426 9.036632 6.992263 6.141007 7.019360 26 C 11.445219 10.012348 8.103792 7.268107 8.220358 27 C 12.703497 11.332634 9.339151 8.525807 9.414734 28 C 12.949468 11.760819 9.600891 8.809953 9.569103 29 C 11.978210 10.949323 8.689267 7.912452 8.565512 30 C 10.639347 9.579431 7.350080 6.542334 7.238002 31 C 14.319131 13.168332 10.973051 10.203267 10.921852 32 H 1.077315 3.125852 4.441174 5.198654 4.726540 33 H 3.142787 1.075936 2.841078 3.309878 3.996332 34 H 4.281570 3.495618 3.790399 2.785577 2.174601 35 H 5.599837 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903996 2.186729 2.666009 37 H 9.629013 7.919355 6.519949 5.651814 6.783939 38 H 11.431148 9.853909 8.140493 7.309867 8.352742 39 H 13.577066 12.121201 10.214498 9.408617 10.341058 40 H 12.355924 11.481614 9.144050 8.407530 8.939557 41 H 9.922678 9.027010 6.720259 5.935694 6.508208 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810920 2.398163 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989619 22 C 4.493589 5.663694 6.080708 5.486727 4.280964 23 C 6.428905 7.626260 8.221022 7.785524 6.640191 24 C 6.542744 7.631288 7.995665 7.390472 6.288645 25 C 7.847275 8.848308 9.094598 8.426518 7.403394 26 C 8.958362 9.997015 10.337669 9.740017 8.707105 27 C 10.182776 11.159387 11.410309 10.767123 9.791405 28 C 10.424239 11.299710 11.381117 10.642127 9.749585 29 C 9.493090 10.303413 10.270052 9.458862 8.609903 30 C 8.170647 9.037075 9.070518 8.278990 7.361044 31 C 11.782924 12.611075 12.632063 11.872369 11.032867 32 H 4.727757 4.846375 5.039515 5.006927 4.811609 33 H 4.037215 5.143720 6.065612 6.028276 5.070080 34 H 1.079256 2.126731 3.392316 3.888681 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842407 3.900373 2.686624 37 H 7.285104 8.489985 9.163074 8.797466 7.665735 38 H 8.994242 10.101182 10.579182 10.071943 8.995306 39 H 11.057540 12.058764 12.370255 11.770184 10.782690 40 H 9.912310 10.625205 10.452811 9.575856 8.819586 41 H 7.512317 8.309457 8.229444 7.363764 6.486499 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204106 4.250796 2.783405 29 C 6.455517 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810813 9.939995 11.273081 33 H 4.633601 5.291901 6.671386 7.268041 8.717078 34 H 3.878304 4.599224 6.239529 6.582534 7.949906 35 H 6.009765 7.078481 9.169507 8.913320 9.953575 36 H 1.080693 2.083366 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827517 2.704208 2.736298 2.159442 39 H 8.132294 6.856326 5.044686 4.638597 3.393280 40 H 6.936688 6.178683 5.902570 4.610848 3.394544 41 H 4.465488 3.770757 4.061265 2.659502 2.142519 42 H 2.684718 3.866304 6.052692 5.870764 7.065938 43 H 2.813537 3.527637 5.234284 5.434537 6.756273 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425569 13.664837 13.857838 12.840414 11.518110 33 H 9.579766 10.930234 11.475750 10.773863 9.402838 34 H 8.945661 10.224693 10.606022 9.788269 8.446704 35 H 11.192886 12.221516 12.140947 11.013378 9.866789 36 H 6.234948 7.305256 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261415 9.411304 9.524874 8.513814 7.228494 43 H 7.754838 9.008839 9.374911 8.573758 7.248272 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895370 4.154507 0.000000 34 H 11.991127 5.008484 3.572957 0.000000 35 H 13.349780 5.625614 7.021496 4.248786 0.000000 36 H 8.610132 6.652792 5.402064 4.511676 5.827902 37 H 6.580295 10.667144 7.293938 6.987276 10.096629 38 H 4.566940 12.445148 9.316426 8.852742 11.461414 39 H 2.665372 14.559111 11.653176 11.031301 13.182593 40 H 2.667078 13.164607 11.393559 10.307150 11.139370 41 H 4.583047 10.753881 8.960840 7.902125 9.012187 42 H 10.848032 4.578869 3.826707 4.525871 6.123332 43 H 10.750995 5.144652 2.779335 4.438607 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585887 2.201860 0.000000 39 H 8.302225 4.645081 2.446209 0.000000 40 H 6.530713 6.313265 4.945996 4.292119 0.000000 41 H 4.103805 4.788037 4.288500 4.944302 2.472299 42 H 2.671266 7.021410 8.427026 10.338660 8.855867 43 H 3.372203 6.053391 7.703003 9.823604 9.109498 41 42 43 41 H 0.000000 42 H 6.496406 0.000000 43 H 6.741062 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982487481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630566874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000048 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2535 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2959 851. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001042 -0.000000313 -0.000000640 2 9 -0.000001789 0.000002716 0.000000718 3 9 0.000000896 0.000000023 0.000000362 4 8 -0.000001524 0.000000062 -0.000000569 5 1 -0.000001735 0.000000644 -0.000000337 6 7 -0.000002465 -0.000000350 -0.000001143 7 7 -0.000000956 -0.000000580 -0.000000644 8 7 -0.000001290 -0.000000685 -0.000000849 9 7 0.000000640 -0.000000198 0.000000104 10 7 0.000003709 -0.000000766 0.000001045 11 6 -0.000001687 -0.000000343 -0.000000862 12 6 -0.000002153 -0.000000532 -0.000001161 13 6 -0.000000661 -0.000000875 -0.000000778 14 6 -0.000000638 -0.000000033 -0.000000393 15 6 -0.000000626 0.000000718 0.000000094 16 6 -0.000001294 0.000001366 0.000000210 17 6 -0.000001122 0.000002127 0.000000590 18 6 -0.000000196 0.000002252 0.000001074 19 6 0.000000268 0.000000849 0.000000763 20 6 0.000000095 0.000000910 0.000000343 21 6 0.000000043 -0.000000139 -0.000000169 22 6 -0.000000115 -0.000000235 0.000000008 23 6 -0.000000488 -0.000000384 -0.000000300 24 6 0.000000442 -0.000000391 -0.000000026 25 6 0.000001117 -0.000000440 0.000000222 26 6 0.000000920 -0.000000614 0.000000096 27 6 0.000001590 -0.000000686 0.000000286 28 6 0.000002467 -0.000000617 0.000000647 29 6 0.000002671 -0.000000467 0.000000792 30 6 0.000002004 -0.000000372 0.000000573 31 6 0.000003127 -0.000000663 0.000000962 32 1 -0.000001676 -0.000000201 -0.000000773 33 1 -0.000002560 -0.000000635 -0.000001335 34 1 -0.000001913 0.000001406 -0.000000028 35 1 -0.000000221 0.000002579 0.000001296 36 1 0.000000679 -0.000000122 0.000000182 37 1 -0.000000814 -0.000000445 -0.000000516 38 1 0.000000264 -0.000000642 -0.000000231 39 1 0.000001437 -0.000000768 0.000000173 40 1 0.000003337 -0.000000431 0.000001099 41 1 0.000002148 -0.000000302 0.000000691 42 1 -0.000000013 -0.000001056 -0.000000548 43 1 -0.000000874 -0.000001364 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000041 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= 1.36D-11 DEPred=-2.85D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00331 0.00504 0.00608 0.00988 Eigenvalues --- 0.01166 0.01340 0.01520 0.01619 0.01840 Eigenvalues --- 0.01877 0.01898 0.01956 0.02089 0.02119 Eigenvalues --- 0.02123 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02286 Eigenvalues --- 0.02309 0.02409 0.02481 0.02502 0.02503 Eigenvalues --- 0.02675 0.03587 0.04704 0.05340 0.05523 Eigenvalues --- 0.05783 0.06388 0.06510 0.07277 0.07436 Eigenvalues --- 0.07953 0.08347 0.09156 0.11960 0.12778 Eigenvalues --- 0.14422 0.15800 0.15902 0.15963 0.15985 Eigenvalues --- 0.16004 0.16005 0.16015 0.16069 0.16102 Eigenvalues --- 0.16133 0.16593 0.19744 0.21762 0.22119 Eigenvalues --- 0.22885 0.23005 0.23114 0.23665 0.23803 Eigenvalues --- 0.23915 0.24313 0.24612 0.24918 0.25019 Eigenvalues --- 0.25127 0.25653 0.25852 0.25966 0.26370 Eigenvalues --- 0.28527 0.28984 0.32862 0.33948 0.34746 Eigenvalues --- 0.34925 0.35450 0.35529 0.35782 0.35841 Eigenvalues --- 0.35877 0.35921 0.35957 0.36144 0.36323 Eigenvalues --- 0.36407 0.36480 0.36803 0.38407 0.40769 Eigenvalues --- 0.41188 0.41510 0.42469 0.42628 0.42970 Eigenvalues --- 0.43880 0.45391 0.45886 0.46263 0.46676 Eigenvalues --- 0.46985 0.47137 0.47513 0.47907 0.49924 Eigenvalues --- 0.50095 0.52172 0.52246 0.52550 0.53466 Eigenvalues --- 0.53914 0.54937 0.55911 0.56928 0.57723 Eigenvalues --- 0.60577 0.67468 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.09440295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.66700596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 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1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 -0.00000 0.00000 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-3.10144 D64 0.08432 -0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03857 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11450 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06511 D74 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 0.00000 0.00000 0.00000 0.00000 -3.13283 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08774 0.00000 0.00000 0.00001 0.00001 -3.08773 D80 0.05492 0.00000 0.00000 0.00001 0.00001 0.05493 D81 0.06429 0.00000 0.00000 0.00001 0.00001 0.06429 D82 -3.07624 0.00000 0.00000 0.00001 0.00001 -3.07624 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D85 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.913993D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233659 5.343577 7.762207 2 9 0 -0.195014 7.364008 1.413514 3 9 0 2.992380 10.100954 4.849066 4 8 0 2.756190 5.899028 5.089615 5 1 0 1.812947 5.707969 5.018625 6 7 0 4.877358 6.224754 1.532651 7 7 0 4.821736 8.232516 2.564228 8 7 0 4.703582 7.230626 3.463409 9 7 0 1.900898 7.716474 8.766763 10 7 0 -0.131969 9.170412 15.925516 11 6 0 4.926991 7.576966 1.426760 12 6 0 4.727078 6.045710 2.829487 13 6 0 4.438120 7.513941 4.849066 14 6 0 2.942630 7.292082 5.172723 15 6 0 2.057945 8.056949 4.146571 16 6 0 1.276796 7.345973 3.236660 17 6 0 0.554167 8.056420 2.295788 18 6 0 0.536879 9.448106 2.272044 19 6 0 1.343630 10.154679 3.147397 20 6 0 2.096030 9.442709 4.037462 21 6 0 2.588078 7.820708 6.500149 22 6 0 2.231510 7.104678 7.621023 23 6 0 1.795019 5.502430 9.373729 24 6 0 1.660199 6.847715 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082902 6.438472 12.146829 27 6 0 0.720023 6.909324 13.394822 28 6 0 0.548807 8.281883 13.593244 29 6 0 0.744195 9.176241 12.536399 30 6 0 1.106498 8.695374 11.293306 31 6 0 0.173183 8.772199 14.880765 32 1 0 5.050794 8.091611 0.488452 33 1 0 4.635408 5.108570 3.350068 34 1 0 1.258712 6.267346 3.204532 35 1 0 -0.149994 9.934332 1.585596 36 1 0 2.596418 8.894750 6.619573 37 1 0 1.645810 4.628382 9.985827 38 1 0 1.215722 5.375034 12.012085 39 1 0 0.570158 6.222228 14.214232 40 1 0 0.610993 10.236210 12.694833 41 1 0 1.259186 9.376219 10.469407 42 1 0 4.716441 8.544598 5.032575 43 1 0 5.024282 6.850044 5.480972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799468 4.446481 4.551717 0.965013 0.000000 6 N 6.824441 5.200100 5.438445 4.154208 4.670085 7 N 6.485607 5.219792 3.472476 4.011138 4.631437 8 N 5.304822 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654237 4.714385 4.189994 4.253277 10 N 9.320970 14.624134 11.546220 11.681617 11.607389 11 C 7.237400 5.126447 4.671768 4.576501 5.108024 12 C 5.571522 5.288656 4.851070 3.002348 3.660403 13 C 4.249296 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517580 16 C 5.040412 2.343163 3.623948 2.777714 2.479095 17 C 6.329451 1.348745 4.079734 4.160374 3.809671 18 C 7.061735 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669966 4.152148 2.852527 2.983030 23 C 1.677689 8.413722 6.561452 4.408488 4.359988 24 C 2.557174 8.555163 6.030660 4.879780 4.868265 25 C 3.983348 9.782108 7.037237 6.335983 6.299526 26 C 4.663469 10.848674 8.385536 7.272906 7.202631 27 C 6.038958 12.024799 9.401066 8.610642 8.532199 28 C 6.743395 12.236895 9.259628 9.102871 9.041415 29 C 6.300851 11.308620 8.062538 8.381101 8.347938 30 C 4.997369 10.053694 6.860060 7.001915 6.985362 31 C 8.165469 13.545680 10.504687 10.525857 10.456584 32 H 8.270154 5.376211 5.223934 5.589573 6.057051 33 H 5.028976 5.671879 5.465385 2.679983 3.333113 34 H 4.751450 2.554159 4.517371 2.435495 1.977628 35 H 8.056510 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178626 3.367588 3.651360 37 H 2.408642 9.184598 7.625523 5.178839 5.085916 38 H 4.370201 10.875473 8.763542 7.111133 7.026807 39 H 6.720706 12.874297 10.421995 9.388388 9.293448 40 H 7.134543 11.669078 8.200327 9.014010 8.992989 41 H 4.953861 9.390042 5.925996 6.578301 6.593462 42 H 4.884837 6.213999 2.329872 3.293156 4.059179 43 H 3.906540 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280856 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317736 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671923 12.096171 14 C 4.258226 3.349582 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032417 16 C 4.138215 3.715471 3.436217 5.577527 12.896521 17 C 4.756822 4.279628 4.388954 6.618366 13.692380 18 C 5.456780 4.463522 4.868057 6.858605 13.672665 19 C 5.526205 4.016468 4.465336 6.150826 12.900639 20 C 4.936101 3.326328 3.467301 5.038278 12.098097 21 C 5.697710 4.544258 3.747711 2.370785 9.902419 22 C 6.696496 5.792449 4.838673 1.340268 8.877944 23 C 8.456067 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970933 6.994216 1.333311 6.837731 25 C 10.265731 9.271692 8.355295 2.431163 5.370377 26 C 11.274056 10.441442 9.441325 3.705030 4.818494 27 C 12.588216 11.656614 10.705370 4.844057 3.498974 28 C 12.977907 11.827915 10.999130 5.044082 2.586973 29 C 12.119274 10.814858 10.088673 4.204645 3.500544 30 C 10.751453 9.498107 8.740240 2.823603 4.818385 31 C 14.380226 13.175636 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048784 34 H 3.986427 4.119104 3.586371 5.783665 13.121937 35 H 6.248042 5.345277 5.864589 7.790648 14.360265 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659215 3.329790 7.685730 38 H 11.133201 10.508594 9.417445 4.060040 5.615701 39 H 13.393075 12.563429 11.562104 5.803323 3.480411 40 H 12.605077 11.152323 10.535750 4.841763 3.482130 41 H 10.143398 8.745952 8.096385 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749445 11.939635 43 H 4.000227 3.234138 2.078040 4.615479 11.876849 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982358 3.592222 2.540391 1.555853 0.000000 16 C 4.080811 3.709572 3.552750 2.554653 1.394138 17 C 4.484047 4.662722 4.679594 3.816507 2.384691 18 C 4.846519 5.426307 5.059813 4.341660 2.786182 19 C 4.737686 5.332205 4.409653 3.853986 2.430857 20 C 4.279147 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612907 4.708323 5.823905 24 C 8.970258 7.611200 5.671975 4.773423 5.745353 25 C 10.326427 9.036634 6.992265 6.141007 7.019360 26 C 11.445220 10.012349 8.103793 7.268107 8.220358 27 C 12.703497 11.332635 9.339152 8.525808 9.414734 28 C 12.949469 11.760820 9.600893 8.809953 9.569103 29 C 11.978211 10.949325 8.689270 7.912452 8.565510 30 C 10.639348 9.579433 7.350083 6.542334 7.238000 31 C 14.319131 13.168333 10.973053 10.203267 10.921851 32 H 1.077315 3.125852 4.441174 5.198654 4.726540 33 H 3.142787 1.075936 2.841079 3.309878 3.996332 34 H 4.281571 3.495618 3.790399 2.785578 2.174601 35 H 5.599837 6.360383 6.128565 5.423402 3.867577 36 H 5.842382 5.198220 2.903996 2.186729 2.666008 37 H 9.629015 7.919358 6.519951 5.651814 6.783939 38 H 11.431148 9.853910 8.140493 7.309867 8.352743 39 H 13.577066 12.121202 10.214498 9.408617 10.341059 40 H 12.355925 11.481616 9.144054 8.407530 8.939555 41 H 9.922679 9.027012 6.720263 5.935695 6.508206 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270481 2.989619 22 C 4.493589 5.663694 6.080707 5.486726 4.280964 23 C 6.428905 7.626259 8.221021 7.785523 6.640191 24 C 6.542743 7.631287 7.995664 7.390471 6.288645 25 C 7.847274 8.848306 9.094596 8.426517 7.403393 26 C 8.958362 9.997016 10.337669 9.740017 8.707106 27 C 10.182776 11.159387 11.410309 10.767123 9.791406 28 C 10.424238 11.299707 11.381115 10.642125 9.749584 29 C 9.493087 10.303409 10.270047 9.458859 8.609901 30 C 8.170644 9.037071 9.070514 8.278987 7.361043 31 C 11.782923 12.611072 12.632061 11.872368 11.032867 32 H 4.727757 4.846375 5.039515 5.006926 4.811608 33 H 4.037215 5.143720 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392315 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842407 3.900372 2.686624 37 H 7.285103 8.489984 9.163073 8.797465 7.665735 38 H 8.994244 10.101184 10.579184 10.071944 8.995306 39 H 11.057541 12.058765 12.370256 11.770184 10.782691 40 H 9.912306 10.625200 10.452805 9.575852 8.819584 41 H 7.512312 8.309451 8.229438 7.363760 6.486497 42 H 4.061179 5.005282 5.089753 4.185942 2.943367 43 H 4.396195 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502219 7.732785 9.810814 9.939996 11.273082 33 H 4.633601 5.291902 6.671388 7.268043 8.717079 34 H 3.878303 4.599223 6.239528 6.582533 7.949905 35 H 6.009764 7.078480 9.169505 8.913318 9.953573 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827517 2.704208 2.736298 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902570 4.610848 3.394545 41 H 4.465488 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052693 5.870765 7.065939 43 H 2.813538 3.527638 5.234286 5.434538 6.756275 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425570 13.664837 13.857838 12.840415 11.518110 33 H 9.579767 10.930236 11.475752 10.773865 9.402840 34 H 8.945662 10.224693 10.606021 9.788266 8.446700 35 H 11.192886 12.221515 12.140944 11.013372 9.866783 36 H 6.234948 7.305256 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291630 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261414 9.411304 9.524875 8.513817 7.228497 43 H 7.754838 9.008840 9.374914 8.573762 7.248276 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895372 4.154507 0.000000 34 H 11.991125 5.008485 3.572957 0.000000 35 H 13.349776 5.625614 7.021496 4.248786 0.000000 36 H 8.610132 6.652792 5.402065 4.511675 5.827901 37 H 6.580295 10.667146 7.293941 6.987275 10.096628 38 H 4.566940 12.445148 9.316427 8.852744 11.461416 39 H 2.665372 14.559111 11.653177 11.031302 13.182593 40 H 2.667078 13.164607 11.393562 10.307145 11.139362 41 H 4.583047 10.753882 8.960842 7.902120 9.012179 42 H 10.848034 4.578870 3.826707 4.525871 6.123333 43 H 10.750998 5.144652 2.779335 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585887 2.201861 0.000000 39 H 8.302225 4.645081 2.446209 0.000000 40 H 6.530713 6.313264 4.945996 4.292119 0.000000 41 H 4.103806 4.788036 4.288500 4.944303 2.472299 42 H 2.671267 7.021412 8.427024 10.338659 8.855871 43 H 3.372204 6.053394 7.703002 9.823604 9.109503 41 42 43 41 H 0.000000 42 H 6.496410 0.000000 43 H 6.741068 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355668 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982020563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630099963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3263 3159. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 2 cycles NFock= 2 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 -0.000001041 -0.000000231 -0.000000630 2 9 -0.000001832 0.000002665 0.000000668 3 9 0.000000896 -0.000000004 0.000000378 4 8 -0.000001529 0.000000089 -0.000000583 5 1 -0.000001717 0.000000654 -0.000000333 6 7 -0.000002455 -0.000000346 -0.000001168 7 7 -0.000000959 -0.000000546 -0.000000646 8 7 -0.000001271 -0.000000673 -0.000000891 9 7 0.000000631 -0.000000146 0.000000150 10 7 0.000003695 -0.000000740 0.000001118 11 6 -0.000001691 -0.000000360 -0.000000843 12 6 -0.000002162 -0.000000560 -0.000001133 13 6 -0.000000674 -0.000000881 -0.000000742 14 6 -0.000000667 -0.000000116 -0.000000396 15 6 -0.000000566 0.000000844 0.000000161 16 6 -0.000001301 0.000001283 0.000000192 17 6 -0.000001116 0.000002186 0.000000595 18 6 -0.000000148 0.000002386 0.000001117 19 6 0.000000342 0.000000602 0.000000866 20 6 -0.000000003 0.000001042 0.000000212 21 6 0.000000041 -0.000000098 -0.000000137 22 6 -0.000000082 -0.000000330 -0.000000119 23 6 -0.000000488 -0.000000388 -0.000000319 24 6 0.000000420 -0.000000427 0.000000042 25 6 0.000001119 -0.000000439 0.000000220 26 6 0.000000915 -0.000000606 0.000000111 27 6 0.000001569 -0.000000563 0.000000308 28 6 0.000002445 -0.000000589 0.000000717 29 6 0.000002652 -0.000000536 0.000000892 30 6 0.000001992 -0.000000364 0.000000604 31 6 0.000003203 -0.000000764 0.000000691 32 1 -0.000001675 -0.000000202 -0.000000766 33 1 -0.000002556 -0.000000633 -0.000001339 34 1 -0.000001916 0.000001385 -0.000000024 35 1 -0.000000247 0.000002566 0.000001268 36 1 0.000000676 -0.000000131 0.000000183 37 1 -0.000000809 -0.000000448 -0.000000507 38 1 0.000000259 -0.000000650 -0.000000241 39 1 0.000001438 -0.000000769 0.000000148 40 1 0.000003352 -0.000000451 0.000001084 41 1 0.000002158 -0.000000296 0.000000685 42 1 -0.000000019 -0.000001054 -0.000000553 43 1 -0.000000880 -0.000001360 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000055 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00077 0.00334 0.00518 0.00615 0.00975 Eigenvalues --- 0.01173 0.01341 0.01523 0.01619 0.01840 Eigenvalues --- 0.01877 0.01907 0.01959 0.02091 0.02119 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02221 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02285 Eigenvalues --- 0.02331 0.02422 0.02479 0.02502 0.02504 Eigenvalues --- 0.02675 0.03587 0.04698 0.05341 0.05529 Eigenvalues --- 0.05781 0.06399 0.06522 0.07290 0.07393 Eigenvalues --- 0.07955 0.08343 0.09156 0.12069 0.12778 Eigenvalues --- 0.14351 0.15794 0.15912 0.15969 0.15990 Eigenvalues --- 0.16004 0.16007 0.16015 0.16060 0.16092 Eigenvalues --- 0.16134 0.16625 0.19827 0.21748 0.22112 Eigenvalues --- 0.22890 0.23005 0.23083 0.23683 0.23828 Eigenvalues --- 0.23932 0.24289 0.24631 0.24915 0.25032 Eigenvalues --- 0.25121 0.25656 0.25853 0.25969 0.26372 Eigenvalues --- 0.28530 0.29005 0.32880 0.33876 0.34743 Eigenvalues --- 0.34930 0.35412 0.35527 0.35776 0.35843 Eigenvalues --- 0.35877 0.35921 0.35958 0.36151 0.36325 Eigenvalues --- 0.36413 0.36477 0.36818 0.38381 0.40783 Eigenvalues --- 0.41111 0.41543 0.42395 0.42661 0.42969 Eigenvalues --- 0.43754 0.45393 0.46037 0.46374 0.46672 Eigenvalues --- 0.47000 0.47145 0.47611 0.47910 0.49885 Eigenvalues --- 0.50094 0.52108 0.52286 0.52551 0.53521 Eigenvalues --- 0.53843 0.54850 0.55705 0.56916 0.57838 Eigenvalues --- 0.60609 0.67507 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.98801826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.72193210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 -0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94014 0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 -0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 -0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 -0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 -0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 -0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 0.00000 0.00000 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1.01809 D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24317 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88819 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05201 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08773 -0.00000 0.00000 -0.00003 -0.00003 -3.08776 D80 0.05493 -0.00000 0.00000 -0.00003 -0.00003 0.05489 D81 0.06429 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-0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.119318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233669 5.343577 7.762209 2 9 0 -0.195012 7.363991 1.413514 3 9 0 2.992368 10.100957 4.849064 4 8 0 2.756198 5.899029 5.089616 5 1 0 1.812956 5.707966 5.018628 6 7 0 4.877358 6.224762 1.532650 7 7 0 4.821728 8.232524 2.564226 8 7 0 4.703583 7.230634 3.463408 9 7 0 1.900898 7.716473 8.766764 10 7 0 -0.131971 9.170414 15.925515 11 6 0 4.926984 7.576974 1.426758 12 6 0 4.727084 6.045717 2.829487 13 6 0 4.438121 7.513949 4.849065 14 6 0 2.942632 7.292084 5.172724 15 6 0 2.057943 8.056946 4.146572 16 6 0 1.276797 7.345965 3.236661 17 6 0 0.554166 8.056408 2.295787 18 6 0 0.536872 9.448093 2.272042 19 6 0 1.343619 10.154670 3.147394 20 6 0 2.096021 9.442706 4.037461 21 6 0 2.588078 7.820709 6.500149 22 6 0 2.231513 7.104678 7.621024 23 6 0 1.795028 5.502430 9.373731 24 6 0 1.660202 6.847714 9.749128 25 6 0 1.278623 7.323804 11.083904 26 6 0 1.082867 6.438469 12.146821 27 6 0 0.719987 6.909322 13.394814 28 6 0 0.548806 8.281884 13.593245 29 6 0 0.744230 9.176244 12.536408 30 6 0 1.106533 8.695376 11.293315 31 6 0 0.173181 8.772200 14.880765 32 1 0 5.050781 8.091619 0.488449 33 1 0 4.635422 5.108578 3.350069 34 1 0 1.258719 6.267339 3.204534 35 1 0 -0.150002 9.934315 1.585592 36 1 0 2.596414 8.894751 6.619573 37 1 0 1.645825 4.628380 9.985830 38 1 0 1.215657 5.375028 12.012072 39 1 0 0.570095 6.222224 14.214217 40 1 0 0.611055 10.236216 12.694849 41 1 0 1.259249 9.376223 10.469423 42 1 0 4.716437 8.544607 5.032574 43 1 0 5.024285 6.850055 5.480971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629804 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799468 4.446481 4.551717 0.965013 0.000000 6 N 6.824440 5.200093 5.438445 4.154207 4.670084 7 N 6.485607 5.219786 3.472476 4.011136 4.631435 8 N 5.304823 5.311881 3.617603 2.865316 3.618418 9 N 2.598173 7.654238 4.714386 4.189994 4.253276 10 N 9.320971 14.624135 11.546219 11.681617 11.607389 11 C 7.237399 5.126439 4.671767 4.576499 5.108022 12 C 5.571523 5.288653 4.851072 3.002348 3.660404 13 C 4.249297 5.769871 2.963581 2.344077 3.190896 14 C 3.317339 4.897105 2.827896 1.407930 1.951754 15 C 4.523946 3.609099 2.354703 2.456318 2.517580 16 C 5.040412 2.343163 3.623949 2.777714 2.479095 17 C 6.329451 1.348745 4.079734 4.160374 3.809671 18 C 7.061736 2.369854 3.618941 5.045789 4.812554 19 C 6.725721 3.627894 2.370008 4.886520 4.847160 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816188 2.844127 2.389711 2.694328 22 C 1.766752 6.669966 4.152150 2.852527 2.983029 23 C 1.677690 8.413722 6.561454 4.408489 4.359988 24 C 2.557174 8.555164 6.030662 4.879781 4.868264 25 C 3.983348 9.782109 7.037238 6.335984 6.299525 26 C 4.663470 10.848661 8.385539 7.272907 7.202625 27 C 6.038959 12.024787 9.401068 8.610642 8.532194 28 C 6.743396 12.236896 9.259628 9.102871 9.041415 29 C 6.300852 11.308634 8.062535 8.381101 8.347943 30 C 4.997369 10.053709 6.860058 7.001916 6.985367 31 C 8.165470 13.545681 10.504685 10.525857 10.456583 32 H 8.270153 5.376200 5.223932 5.589571 6.057048 33 H 5.028978 5.671880 5.465387 2.679985 3.333117 34 H 4.751449 2.554160 4.517372 2.435494 1.977628 35 H 8.056511 2.576471 4.533487 6.083397 5.788002 36 H 3.748071 6.102322 2.178626 3.367588 3.651360 37 H 2.408642 9.184598 7.625525 5.178840 5.085916 38 H 4.370202 10.875449 8.763548 7.111134 7.026797 39 H 6.720707 12.874277 10.421999 9.388388 9.293440 40 H 7.134544 11.669102 8.200322 9.014010 8.992996 41 H 4.953861 9.390071 5.925991 6.578302 6.593472 42 H 4.884838 6.213998 2.329874 3.293156 4.059179 43 H 3.906541 6.636972 3.885403 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521753 14.280855 13.507385 7.582494 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438459 12 C 1.317735 2.204868 1.344037 6.784542 14.313633 13 C 3.585184 2.425695 1.439022 4.671924 12.096171 14 C 4.258225 3.349581 2.454890 3.765958 11.340363 15 C 4.258942 3.189538 2.854630 4.635381 12.032416 16 C 4.138211 3.715467 3.436215 5.577527 12.896521 17 C 4.756816 4.279622 4.388952 6.618367 13.692381 18 C 5.456774 4.463516 4.868055 6.858607 13.672666 19 C 5.526200 4.016463 4.465334 6.150827 12.900640 20 C 4.936100 3.326325 3.467301 5.038279 12.098096 21 C 5.697710 4.544257 3.747712 2.370785 9.902419 22 C 6.696496 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936227 6.810162 2.298175 7.751987 24 C 8.845829 7.970933 6.994218 1.333311 6.837731 25 C 10.265731 9.271692 8.355297 2.431163 5.370377 26 C 11.274062 10.441449 9.441333 3.705031 4.818494 27 C 12.588221 11.656620 10.705378 4.844058 3.498973 28 C 12.977907 11.827914 10.999131 5.044082 2.586973 29 C 12.119269 10.814852 10.088667 4.204644 3.500544 30 C 10.751448 9.498100 8.740234 2.823602 4.818385 31 C 14.380226 13.175635 12.379701 6.440541 1.158963 32 H 2.146063 2.093124 3.116443 8.865268 16.319550 33 H 2.146488 3.226655 2.126174 6.604493 14.048786 34 H 3.986422 4.119100 3.586369 5.783665 13.121937 35 H 6.248035 5.345271 5.864586 7.790650 14.360267 36 H 6.181290 4.672945 4.143770 2.546077 9.701579 37 H 9.189532 8.840612 7.659216 3.329790 7.685733 38 H 11.133211 10.508607 9.417460 4.060042 5.615701 39 H 13.393083 12.563438 11.562115 5.803323 3.480411 40 H 12.605070 11.152312 10.535739 4.841761 3.482130 41 H 10.143389 8.745939 8.096372 2.462830 5.634429 42 H 4.202029 2.490226 2.046698 4.749447 11.939634 43 H 4.000227 3.234138 2.078040 4.615481 11.876849 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248655 3.198196 1.546113 0.000000 15 C 3.982355 3.592223 2.540391 1.555853 0.000000 16 C 4.080806 3.709571 3.552750 2.554653 1.394138 17 C 4.484039 4.662720 4.679593 3.816507 2.384691 18 C 4.846511 5.426305 5.059813 4.341661 2.786182 19 C 4.737679 5.332203 4.409652 3.853985 2.430855 20 C 4.279144 4.463320 3.140738 2.575024 1.390570 21 C 5.591885 4.604313 2.498567 1.472145 2.424083 22 C 6.771821 5.505279 3.566564 2.556362 3.606766 23 C 8.790180 7.191609 5.612909 4.708324 5.823905 24 C 8.970258 7.611202 5.671977 4.773423 5.745353 25 C 10.326427 9.036635 6.992267 6.141008 7.019360 26 C 11.445225 10.012356 8.103803 7.268110 8.220355 27 C 12.703501 11.332642 9.339161 8.525810 9.414731 28 C 12.949468 11.760821 9.600894 8.809953 9.569102 29 C 11.978206 10.949321 8.689263 7.912451 8.565514 30 C 10.639342 9.579429 7.350075 6.542333 7.238005 31 C 14.319130 13.168334 10.973053 10.203267 10.921850 32 H 1.077315 3.125852 4.441174 5.198651 4.726536 33 H 3.142787 1.075936 2.841079 3.309880 3.996334 34 H 4.281565 3.495617 3.790398 2.785577 2.174601 35 H 5.599828 6.360381 6.128564 5.423402 3.867577 36 H 5.842381 5.198221 2.903997 2.186729 2.666009 37 H 9.629014 7.919359 6.519952 5.651815 6.783940 38 H 11.431158 9.853923 8.140511 7.309871 8.352737 39 H 13.577073 12.121212 10.214511 9.408620 10.341053 40 H 12.355916 11.481608 9.144041 8.407528 8.939560 41 H 9.922669 9.027002 6.720247 5.935692 6.508214 42 H 3.739325 3.331389 1.083232 2.175969 2.844363 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810917 2.398161 1.384317 0.000000 20 C 2.389295 2.707871 2.355351 1.365730 0.000000 21 C 3.548971 4.676432 4.973200 4.270482 2.989620 22 C 4.493589 5.663695 6.080709 5.486727 4.280965 23 C 6.428905 7.626260 8.221022 7.785523 6.640192 24 C 6.542743 7.631288 7.995666 7.390472 6.288646 25 C 7.847274 8.848307 9.094598 8.426518 7.403394 26 C 8.958354 9.997006 10.337660 9.740011 8.707103 27 C 10.182769 11.159378 11.410301 10.767117 9.791403 28 C 10.424238 11.299709 11.381117 10.642126 9.749584 29 C 9.493095 10.303421 10.270059 9.458867 8.609904 30 C 8.170653 9.037085 9.070527 8.278996 7.361047 31 C 11.782923 12.611073 12.632062 11.872368 11.032866 32 H 4.727750 4.846365 5.039504 5.006917 4.811603 33 H 4.037217 5.143720 6.065612 6.028274 5.070082 34 H 1.079256 2.126731 3.392316 3.888678 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854763 4.842409 3.900374 2.686625 37 H 7.285103 8.489985 9.163075 8.797466 7.665736 38 H 8.994229 10.101166 10.579168 10.071934 8.995302 39 H 11.057529 12.058750 12.370242 11.770175 10.782686 40 H 9.912319 10.625219 10.452825 9.575865 8.819589 41 H 7.512330 8.309475 8.229462 7.363776 6.486505 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776350 2.414477 0.000000 24 C 3.516183 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551229 1.467613 0.000000 26 C 6.005094 4.716573 3.012204 2.499945 1.397116 27 C 7.201167 5.971560 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204107 4.250797 2.783405 29 C 6.455515 5.537544 4.960203 3.745662 2.413893 30 C 5.092589 4.157117 3.788632 2.470813 1.398098 31 C 8.773356 7.727949 6.606755 5.678782 4.211414 32 H 6.502217 7.732784 9.810813 9.939995 11.273081 33 H 4.633603 5.291904 6.671391 7.268046 8.717082 34 H 3.878303 4.599223 6.239528 6.582533 7.949904 35 H 6.009766 7.078482 9.169507 8.913320 9.953575 36 H 1.080693 2.083367 4.442460 3.854993 4.912707 37 H 4.819624 3.473814 1.077446 2.231967 2.933584 38 H 6.184350 4.827520 2.704208 2.736299 2.159442 39 H 8.132297 6.856327 5.044687 4.638597 3.393280 40 H 6.936685 6.178682 5.902571 4.610848 3.394545 41 H 4.465484 3.770755 4.061266 2.659502 2.142519 42 H 2.684719 3.866306 6.052695 5.870768 7.065941 43 H 2.813538 3.527639 5.234289 5.434541 6.756277 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446498 3.707673 32 H 12.425573 13.664840 13.857837 12.840409 11.518105 33 H 9.579776 10.930243 11.475755 10.773862 9.402837 34 H 8.945653 10.224685 10.606021 9.788274 8.446710 35 H 11.192876 12.221505 12.140946 11.013387 9.866799 36 H 6.234951 7.305258 7.293860 6.206348 4.909517 37 H 2.874583 4.204884 5.250237 5.291634 4.305904 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865982 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261426 9.411314 9.524876 8.513808 7.228487 43 H 7.754853 9.008852 9.374915 8.573752 7.248265 31 32 33 34 35 31 C 0.000000 32 H 15.211604 0.000000 33 H 12.895374 4.154506 0.000000 34 H 11.991125 5.008478 3.572958 0.000000 35 H 13.349778 5.625602 7.021496 4.248786 0.000000 36 H 8.610131 6.652790 5.402066 4.511676 5.827903 37 H 6.580297 10.667145 7.293943 6.987275 10.096630 38 H 4.566939 12.445156 9.316441 8.852728 11.461396 39 H 2.665372 14.559117 11.653188 11.031290 13.182576 40 H 2.667078 13.164598 11.393555 10.307159 11.139386 41 H 4.583047 10.753872 8.960834 7.902137 9.012208 42 H 10.848034 4.578870 3.826707 4.525870 6.123333 43 H 10.750999 5.144653 2.779334 4.438605 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516994 0.000000 38 H 6.585892 2.201859 0.000000 39 H 8.302227 4.645082 2.446208 0.000000 40 H 6.530708 6.313268 4.945996 4.292119 0.000000 41 H 4.103799 4.788039 4.288500 4.944302 2.472299 42 H 2.671267 7.021413 8.427045 10.338674 8.855854 43 H 3.372204 6.053395 7.703028 9.823623 9.109485 41 42 43 41 H 0.000000 42 H 6.496389 0.000000 43 H 6.741045 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584277 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982475095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630554443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2143 1810. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001122 -0.000000136 -0.000000443 2 9 -0.000001835 0.000002646 0.000000612 3 9 0.000000858 -0.000000035 0.000000342 4 8 -0.000001564 0.000000111 -0.000000579 5 1 -0.000001670 0.000000651 -0.000000317 6 7 -0.000002322 -0.000000290 -0.000001251 7 7 -0.000001002 -0.000000578 -0.000000638 8 7 -0.000001215 -0.000000778 -0.000000976 9 7 0.000000670 -0.000000376 0.000000050 10 7 0.000003733 -0.000000773 0.000001017 11 6 -0.000001723 -0.000000359 -0.000000904 12 6 -0.000002297 -0.000000482 -0.000000958 13 6 -0.000000715 -0.000000832 -0.000000574 14 6 -0.000000835 -0.000000090 -0.000000228 15 6 -0.000000494 0.000000581 0.000000198 16 6 -0.000001240 0.000001485 0.000000174 17 6 -0.000001128 0.000001950 0.000000694 18 6 -0.000000497 0.000001736 0.000000760 19 6 0.000000419 0.000001977 0.000000903 20 6 0.000000365 0.000000470 0.000000593 21 6 0.000000020 -0.000000238 -0.000000069 22 6 -0.000000007 -0.000000168 -0.000000149 23 6 -0.000000437 -0.000000372 -0.000000492 24 6 0.000000417 -0.000000306 -0.000000022 25 6 0.000001141 -0.000000424 0.000000178 26 6 0.000000959 -0.000000592 0.000000002 27 6 0.000001618 -0.000000724 0.000000281 28 6 0.000002513 -0.000000690 0.000000529 29 6 0.000002658 -0.000000406 0.000000755 30 6 0.000002010 -0.000000484 0.000000517 31 6 0.000003037 -0.000000587 0.000001163 32 1 -0.000001667 -0.000000207 -0.000000782 33 1 -0.000002586 -0.000000629 -0.000001339 34 1 -0.000001946 0.000001424 -0.000000030 35 1 -0.000000299 0.000002661 0.000001220 36 1 0.000000676 -0.000000223 0.000000178 37 1 -0.000000807 -0.000000377 -0.000000556 38 1 0.000000272 -0.000000628 -0.000000230 39 1 0.000001442 -0.000000777 0.000000195 40 1 0.000003321 -0.000000422 0.000001105 41 1 0.000002128 -0.000000297 0.000000706 42 1 0.000000005 -0.000001064 -0.000000573 43 1 -0.000000852 -0.000001348 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000062 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= -2.50D-11 DEPred=-3.12D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00085 0.00341 0.00515 0.00609 0.00981 Eigenvalues --- 0.01170 0.01341 0.01513 0.01619 0.01840 Eigenvalues --- 0.01877 0.01880 0.01968 0.02084 0.02119 Eigenvalues --- 0.02124 0.02149 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02288 Eigenvalues --- 0.02298 0.02406 0.02481 0.02496 0.02504 Eigenvalues --- 0.02677 0.03585 0.04705 0.05343 0.05515 Eigenvalues --- 0.05745 0.06398 0.06526 0.07272 0.07443 Eigenvalues --- 0.07959 0.08345 0.09154 0.11897 0.12771 Eigenvalues --- 0.14264 0.15789 0.15904 0.15967 0.15979 Eigenvalues --- 0.16005 0.16005 0.16014 0.16059 0.16098 Eigenvalues --- 0.16137 0.16611 0.19830 0.21688 0.22104 Eigenvalues --- 0.22871 0.23006 0.23096 0.23693 0.23817 Eigenvalues --- 0.23933 0.24312 0.24638 0.24908 0.25017 Eigenvalues --- 0.25129 0.25656 0.25855 0.25981 0.26381 Eigenvalues --- 0.28527 0.29025 0.32888 0.33898 0.34767 Eigenvalues --- 0.34918 0.35447 0.35525 0.35782 0.35840 Eigenvalues --- 0.35877 0.35919 0.35956 0.36147 0.36326 Eigenvalues --- 0.36416 0.36476 0.36804 0.38349 0.40761 Eigenvalues --- 0.41176 0.41500 0.42272 0.42688 0.42969 Eigenvalues --- 0.43871 0.45391 0.45878 0.46298 0.46653 Eigenvalues --- 0.46990 0.47146 0.47539 0.47888 0.49954 Eigenvalues --- 0.50203 0.52050 0.52263 0.52556 0.53466 Eigenvalues --- 0.53807 0.54913 0.55859 0.56998 0.57775 Eigenvalues --- 0.60582 0.67445 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.29573865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.46171057D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 -0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 -0.00000 0.00000 -0.00000 -0.00000 2.94014 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 -0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 -0.00000 0.00000 0.00000 0.00000 1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00001 -0.00001 3.13747 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00001 0.00001 1.75898 D21 -0.34862 -0.00000 0.00000 0.00001 0.00001 -0.34861 D22 -2.44121 0.00000 0.00000 0.00001 0.00001 -2.44120 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83853 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D35 -0.86891 0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00000 0.00000 2.24317 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05201 0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00207 D76 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00109 D79 -3.08776 0.00000 0.00000 0.00010 0.00010 -3.08766 D80 0.05489 0.00000 0.00000 0.00010 0.00010 0.05499 D81 0.06426 0.00000 0.00000 0.00010 0.00010 0.06436 D82 -3.07627 0.00000 0.00000 0.00010 0.00010 -3.07617 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00001 0.00001 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 0.00000 0.00000 -0.00001 -0.00001 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00001 -0.00001 -0.00387 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.997160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233634 5.343577 7.762202 2 9 0 -0.195007 7.364038 1.413503 3 9 0 2.992397 10.100952 4.849071 4 8 0 2.756172 5.899028 5.089611 5 1 0 1.812928 5.707977 5.018617 6 7 0 4.877356 6.224739 1.532655 7 7 0 4.821748 8.232501 2.564234 8 7 0 4.703580 7.230611 3.463413 9 7 0 1.900892 7.716475 8.766762 10 7 0 -0.131954 9.170407 15.925523 11 6 0 4.927003 7.576951 1.426766 12 6 0 4.727068 6.045695 2.829491 13 6 0 4.438116 7.513927 4.849070 14 6 0 2.942624 7.292080 5.172722 15 6 0 2.057948 8.056956 4.146569 16 6 0 1.276796 7.345988 3.236654 17 6 0 0.554176 8.056443 2.295780 18 6 0 0.536900 9.448128 2.272039 19 6 0 1.343654 10.154693 3.147396 20 6 0 2.096044 9.442716 4.037462 21 6 0 2.588073 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.794998 5.502431 9.373725 24 6 0 1.660190 6.847716 9.749125 25 6 0 1.278618 7.323805 11.083902 26 6 0 1.082971 6.438477 12.146846 27 6 0 0.720096 6.909328 13.394841 28 6 0 0.548812 8.281881 13.593247 29 6 0 0.744129 9.176234 12.536385 30 6 0 1.106427 8.695368 11.293290 31 6 0 0.173193 8.772195 14.880770 32 1 0 5.050815 8.091596 0.488459 33 1 0 4.635387 5.108556 3.350070 34 1 0 1.258703 6.267362 3.204524 35 1 0 -0.149966 9.934361 1.585589 36 1 0 2.596421 8.894748 6.619574 37 1 0 1.645778 4.628384 9.985822 38 1 0 1.215848 5.375045 12.012115 39 1 0 0.570289 6.222236 14.214264 40 1 0 0.610873 10.236198 12.694807 41 1 0 1.259060 9.376210 10.469378 42 1 0 4.716444 8.544582 5.032581 43 1 0 5.024270 6.850025 5.480977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091301 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446481 4.551717 0.965013 0.000000 6 N 6.824439 5.200102 5.438447 4.154208 4.670085 7 N 6.485606 5.219793 3.472480 4.011138 4.631438 8 N 5.304820 5.311883 3.617603 2.865316 3.618417 9 N 2.598173 7.654243 4.714384 4.189995 4.253280 10 N 9.320968 14.624147 11.546223 11.681617 11.607394 11 C 7.237399 5.126450 4.671772 4.576502 5.108025 12 C 5.571519 5.288656 4.851072 3.002347 3.660401 13 C 4.249294 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523947 3.609099 2.354702 2.456318 2.517579 16 C 5.040414 2.343163 3.623948 2.777714 2.479095 17 C 6.329454 1.348745 4.079734 4.160374 3.809670 18 C 7.061738 2.369854 3.618941 5.045790 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755065 3.871833 21 C 2.802603 5.816188 2.844126 2.389711 2.694329 22 C 1.766752 6.669969 4.152148 2.852527 2.983032 23 C 1.677689 8.413729 6.561452 4.408489 4.359992 24 C 2.557174 8.555171 6.030659 4.879780 4.868269 25 C 3.983347 9.782117 7.037237 6.335983 6.299530 26 C 4.663468 10.848712 8.385532 7.272906 7.202646 27 C 6.038957 12.024835 9.401064 8.610642 8.532213 28 C 6.743393 12.236907 9.259630 9.102871 9.041419 29 C 6.300850 11.308605 8.062544 8.381100 8.347933 30 C 4.997368 10.053674 6.860066 7.001914 6.985354 31 C 8.165467 13.545692 10.504689 10.525857 10.456588 32 H 8.270155 5.376216 5.223939 5.589575 6.057052 33 H 5.028972 5.671878 5.465385 2.679981 3.333110 34 H 4.751452 2.554159 4.517371 2.435495 1.977628 35 H 8.056513 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102321 2.178625 3.367588 3.651361 37 H 2.408643 9.184604 7.625523 5.178841 5.085921 38 H 4.370199 10.875532 8.763534 7.111133 7.026832 39 H 6.720704 12.874350 10.421991 9.388389 9.293468 40 H 7.134542 11.669044 8.200337 9.014009 8.992977 41 H 4.953860 9.389996 5.926007 6.578300 6.593444 42 H 4.884835 6.213998 2.329872 3.293156 4.059179 43 H 3.906537 6.636973 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018025 0.000000 10 N 15.521752 14.280857 13.507382 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940551 15.438461 12 C 1.317736 2.204868 1.344037 6.784538 14.313629 13 C 3.585184 2.425695 1.439022 4.671920 12.096168 14 C 4.258227 3.349584 2.454890 3.765957 11.340364 15 C 4.258946 3.189544 2.854631 4.635383 12.032423 16 C 4.138217 3.715473 3.436216 5.577531 12.896530 17 C 4.756824 4.279630 4.388954 6.618370 13.692391 18 C 5.456783 4.463524 4.868057 6.858609 13.672678 19 C 5.526208 4.016471 4.465337 6.150829 12.900650 20 C 4.936104 3.326332 3.467302 5.038280 12.098104 21 C 5.697711 4.544260 3.747711 2.370785 9.902421 22 C 6.696495 5.792449 4.838672 1.340268 8.877945 23 C 8.456065 7.936224 6.810157 2.298175 7.751984 24 C 8.845826 7.970931 6.994212 1.333311 6.837731 25 C 10.265729 9.271691 8.355292 2.431163 5.370376 26 C 11.274045 10.441428 9.441307 3.705029 4.818494 27 C 12.588206 11.656603 10.705355 4.844056 3.498974 28 C 12.977905 11.827914 10.999128 5.044082 2.586973 29 C 12.119281 10.814870 10.088683 4.204647 3.500544 30 C 10.751460 9.498119 8.740251 2.823606 4.818385 31 C 14.380225 13.175637 12.379698 6.440543 1.158963 32 H 2.146063 2.093124 3.116443 8.865271 16.319555 33 H 2.146488 3.226655 2.126174 6.604487 14.048779 34 H 3.986428 4.119106 3.586370 5.783669 13.121944 35 H 6.248044 5.345280 5.864589 7.790654 14.360280 36 H 6.181291 4.672947 4.143769 2.546076 9.701582 37 H 9.189531 8.840612 7.659214 3.329789 7.685724 38 H 11.133180 10.508569 9.417415 4.060037 5.615702 39 H 13.393060 12.563410 11.562081 5.803321 3.480411 40 H 12.605091 11.152344 10.535769 4.841766 3.482130 41 H 10.143414 8.745977 8.096410 2.462838 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939632 43 H 4.000227 3.234137 2.078040 4.615475 11.876841 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248659 3.198195 1.546113 0.000000 15 C 3.982362 3.592223 2.540391 1.555852 0.000000 16 C 4.080815 3.709572 3.552750 2.554652 1.394138 17 C 4.484050 4.662722 4.679594 3.816507 2.384691 18 C 4.846523 5.426307 5.059813 4.341660 2.786182 19 C 4.737690 5.332206 4.409652 3.853986 2.430857 20 C 4.279151 4.463320 3.140738 2.575024 1.390570 21 C 5.591888 4.604312 2.498566 1.472145 2.424083 22 C 6.771822 5.505276 3.566561 2.556361 3.606767 23 C 8.790178 7.191604 5.612904 4.708323 5.823907 24 C 8.970257 7.611197 5.671971 4.773422 5.745355 25 C 10.326426 9.036630 6.992261 6.141007 7.019363 26 C 11.445209 10.012333 8.103772 7.268104 8.220370 27 C 12.703488 11.332622 9.339134 8.525806 9.414746 28 C 12.949469 11.760816 9.600889 8.809954 9.569107 29 C 11.978221 10.949332 8.689282 7.912455 8.565508 30 C 10.639358 9.579441 7.350097 6.542338 7.237996 31 C 14.319132 13.168330 10.973049 10.203268 10.921856 32 H 1.077315 3.125852 4.441174 5.198656 4.726544 33 H 3.142788 1.075936 2.841078 3.309877 3.996331 34 H 4.281573 3.495618 3.790399 2.785577 2.174601 35 H 5.599841 6.360384 6.128565 5.423402 3.867577 36 H 5.842384 5.198220 2.903996 2.186729 2.666009 37 H 9.629015 7.919356 6.519949 5.651815 6.783942 38 H 11.431127 9.853883 8.140457 7.309861 8.352760 39 H 13.577051 12.121182 10.214471 9.408614 10.341074 40 H 12.355942 11.481630 9.144077 8.407536 8.939547 41 H 9.922699 9.027030 6.720294 5.935701 6.508192 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676432 4.973200 4.270482 2.989620 22 C 4.493591 5.663696 6.080710 5.486728 4.280965 23 C 6.428909 7.626264 8.221026 7.785526 6.640193 24 C 6.542748 7.631293 7.995670 7.390475 6.288648 25 C 7.847280 8.848314 9.094604 8.426523 7.403397 26 C 8.958385 9.997046 10.337698 9.740036 8.707116 27 C 10.182797 11.159415 11.410337 10.767142 9.791416 28 C 10.424245 11.299717 11.381126 10.642134 9.749590 29 C 9.493078 10.303398 10.270037 9.458855 8.609900 30 C 8.170632 9.037056 9.070500 8.278979 7.361040 31 C 11.782931 12.611083 12.632073 11.872378 11.032873 32 H 4.727761 4.846381 5.039521 5.006931 4.811613 33 H 4.037214 5.143718 6.065610 6.028274 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842408 3.900372 2.686624 37 H 7.285107 8.489990 9.163078 8.797468 7.665737 38 H 8.994278 10.101231 10.579228 10.071972 8.995320 39 H 11.057572 12.058807 12.370296 11.770212 10.782705 40 H 9.912287 10.625173 10.452780 9.575838 8.819579 41 H 7.512284 8.309413 8.229401 7.363736 6.486486 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396195 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393649 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455521 5.537547 4.960199 3.745662 2.413892 30 C 5.092595 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606751 5.678782 4.211414 32 H 6.502221 7.732787 9.810813 9.939996 11.273083 33 H 4.633599 5.291899 6.671383 7.268038 8.717074 34 H 3.878304 4.599226 6.239533 6.582538 7.949910 35 H 6.009765 7.078483 9.169512 8.913325 9.953583 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184339 4.827513 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936694 6.178686 5.902567 4.610848 3.394544 41 H 4.465496 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866303 6.052690 5.870761 7.065935 43 H 2.813537 3.527635 5.234281 5.434532 6.756268 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664830 13.857840 12.840425 11.518121 33 H 9.579750 10.930220 11.475747 10.773870 9.402846 34 H 8.945685 10.224715 10.606027 9.788256 8.446688 35 H 11.192921 12.221549 12.140957 11.013360 9.866767 36 H 6.234944 7.305254 7.293862 6.206358 4.909527 37 H 2.874581 4.204879 5.250228 5.291624 4.305895 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261390 9.411283 9.524872 8.513833 7.228516 43 H 7.754806 9.008811 9.374906 8.573777 7.248294 31 32 33 34 35 31 C 0.000000 32 H 15.211609 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991132 5.008488 3.572955 0.000000 35 H 13.349790 5.625620 7.021495 4.248786 0.000000 36 H 8.610134 6.652795 5.402063 4.511675 5.827902 37 H 6.580289 10.667147 7.293938 6.987280 10.096634 38 H 4.566941 12.445130 9.316398 8.852781 11.461468 39 H 2.665372 14.559099 11.653155 11.031334 13.182643 40 H 2.667078 13.164624 11.393574 10.307125 11.139332 41 H 4.583048 10.753900 8.960859 7.902091 9.012136 42 H 10.848031 4.578869 3.826707 4.525870 6.123332 43 H 10.750991 5.144651 2.779336 4.438607 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585878 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530723 6.313257 4.945996 4.292119 0.000000 41 H 4.103819 4.788030 4.288500 4.944303 2.472299 42 H 2.671266 7.021410 8.426983 10.338627 8.855901 43 H 3.372202 6.053390 7.702948 9.823562 9.109533 41 42 43 41 H 0.000000 42 H 6.496451 0.000000 43 H 6.741109 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584278 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980177079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628256519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000091 0.000050 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2628 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3169 985. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001047 -0.000000265 -0.000000553 2 9 -0.000001840 0.000002675 0.000000655 3 9 0.000000806 -0.000000032 0.000000295 4 8 -0.000001555 0.000000057 -0.000000578 5 1 -0.000001700 0.000000645 -0.000000311 6 7 -0.000002489 -0.000000381 -0.000001147 7 7 -0.000000953 -0.000000528 -0.000000643 8 7 -0.000001260 -0.000000658 -0.000000875 9 7 0.000000635 -0.000000315 0.000000147 10 7 0.000003709 -0.000000759 0.000001062 11 6 -0.000001689 -0.000000368 -0.000000794 12 6 -0.000002134 -0.000000557 -0.000001196 13 6 -0.000000667 -0.000000849 -0.000000758 14 6 -0.000000750 0.000000022 -0.000000324 15 6 -0.000000590 0.000000703 0.000000108 16 6 -0.000001212 0.000001416 0.000000294 17 6 -0.000001153 0.000001945 0.000000592 18 6 -0.000000388 0.000002021 0.000000858 19 6 0.000000385 0.000001529 0.000000874 20 6 0.000000302 0.000000613 0.000000577 21 6 0.000000014 -0.000000117 -0.000000080 22 6 -0.000000093 -0.000000215 -0.000000140 23 6 -0.000000462 -0.000000312 -0.000000373 24 6 0.000000454 -0.000000381 -0.000000014 25 6 0.000001120 -0.000000470 0.000000191 26 6 0.000000918 -0.000000547 0.000000044 27 6 0.000001581 -0.000000693 0.000000255 28 6 0.000002468 -0.000000604 0.000000651 29 6 0.000002689 -0.000000486 0.000000787 30 6 0.000002007 -0.000000421 0.000000599 31 6 0.000003135 -0.000000682 0.000000925 32 1 -0.000001679 -0.000000202 -0.000000769 33 1 -0.000002549 -0.000000626 -0.000001350 34 1 -0.000001921 0.000001397 -0.000000047 35 1 -0.000000260 0.000002630 0.000001253 36 1 0.000000671 -0.000000212 0.000000176 37 1 -0.000000794 -0.000000409 -0.000000562 38 1 0.000000235 -0.000000623 -0.000000207 39 1 0.000001430 -0.000000770 0.000000179 40 1 0.000003345 -0.000000430 0.000001108 41 1 0.000002161 -0.000000298 0.000000706 42 1 -0.000000012 -0.000001080 -0.000000561 43 1 -0.000000870 -0.000001363 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000025 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 51 DE= 2.46D-11 DEPred=-2.00D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00330 0.00507 0.00608 0.00979 Eigenvalues --- 0.01167 0.01337 0.01514 0.01619 0.01840 Eigenvalues --- 0.01875 0.01887 0.01955 0.02089 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02233 0.02254 0.02257 0.02286 Eigenvalues --- 0.02309 0.02419 0.02480 0.02502 0.02504 Eigenvalues --- 0.02680 0.03591 0.04706 0.05324 0.05520 Eigenvalues --- 0.05720 0.06388 0.06507 0.07253 0.07421 Eigenvalues --- 0.07953 0.08347 0.09157 0.11949 0.12783 Eigenvalues --- 0.14356 0.15785 0.15898 0.15959 0.15985 Eigenvalues --- 0.16004 0.16005 0.16016 0.16060 0.16105 Eigenvalues --- 0.16136 0.16613 0.19772 0.21720 0.22105 Eigenvalues --- 0.22867 0.23007 0.23096 0.23666 0.23825 Eigenvalues --- 0.23900 0.24306 0.24623 0.24920 0.25023 Eigenvalues --- 0.25116 0.25670 0.25852 0.26010 0.26403 Eigenvalues --- 0.28543 0.29023 0.32897 0.33946 0.34764 Eigenvalues --- 0.34915 0.35433 0.35528 0.35779 0.35838 Eigenvalues --- 0.35877 0.35922 0.35956 0.36146 0.36325 Eigenvalues --- 0.36421 0.36477 0.36786 0.38182 0.40782 Eigenvalues --- 0.41226 0.41448 0.42252 0.42691 0.42969 Eigenvalues --- 0.43874 0.45398 0.45777 0.46277 0.46649 Eigenvalues --- 0.46972 0.47145 0.47527 0.47844 0.49977 Eigenvalues --- 0.50231 0.52081 0.52258 0.52555 0.53502 Eigenvalues --- 0.53805 0.54878 0.55918 0.57039 0.57781 Eigenvalues --- 0.60582 0.67314 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.73289350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54641 0.45359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 0.00000 3.17037 R3 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 -0.00000 0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 -0.00000 0.00000 2.56485 R8 2.49016 -0.00000 -0.00000 0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 -0.00000 0.00000 2.53986 R12 2.71936 -0.00000 -0.00000 0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 -0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92173 0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R21 2.94014 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 -0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 -0.00000 0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 -0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 -0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 -0.00000 0.00000 0.00000 2.58086 R31 2.60220 0.00000 0.00000 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1.78884 A4 1.78505 -0.00000 -0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 -0.00000 0.00000 0.00000 1.91585 A6 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 -0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A13 2.21959 -0.00000 -0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 -0.00000 0.00000 0.00000 2.13908 A15 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 -0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 -0.00000 0.00000 -0.00000 1.88808 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 -0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 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0.00000 0.00000 0.00000 -0.00387 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.618589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233652 5.343577 7.762206 2 9 0 -0.195010 7.364018 1.413508 3 9 0 2.992384 10.100953 4.849068 4 8 0 2.756182 5.899028 5.089613 5 1 0 1.812940 5.707972 5.018623 6 7 0 4.877357 6.224749 1.532653 7 7 0 4.821740 8.232511 2.564231 8 7 0 4.703581 7.230621 3.463411 9 7 0 1.900895 7.716474 8.766763 10 7 0 -0.131963 9.170410 15.925519 11 6 0 4.926996 7.576961 1.426763 12 6 0 4.727075 6.045705 2.829489 13 6 0 4.438117 7.513937 4.849068 14 6 0 2.942627 7.292081 5.172723 15 6 0 2.057946 8.056951 4.146570 16 6 0 1.276796 7.345978 3.236657 17 6 0 0.554171 8.056427 2.295784 18 6 0 0.536887 9.448113 2.272041 19 6 0 1.343638 10.154684 3.147396 20 6 0 2.096034 9.442711 4.037462 21 6 0 2.588075 7.820708 6.500148 22 6 0 2.231506 7.104678 7.621022 23 6 0 1.795014 5.502431 9.373728 24 6 0 1.660196 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082925 6.438474 12.146834 27 6 0 0.720047 6.909326 13.394829 28 6 0 0.548809 8.281883 13.593246 29 6 0 0.744174 9.176238 12.536395 30 6 0 1.106475 8.695372 11.293301 31 6 0 0.173187 8.772198 14.880767 32 1 0 5.050803 8.091606 0.488455 33 1 0 4.635400 5.108565 3.350070 34 1 0 1.258709 6.267352 3.204528 35 1 0 -0.149983 9.934341 1.585591 36 1 0 2.596416 8.894749 6.619573 37 1 0 1.645802 4.628382 9.985826 38 1 0 1.215763 5.375037 12.012095 39 1 0 0.570201 6.222231 14.214242 40 1 0 0.610954 10.236206 12.694825 41 1 0 1.259145 9.376216 10.469398 42 1 0 4.716441 8.544593 5.032578 43 1 0 5.024276 6.850038 5.480974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091300 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215427 0.000000 5 H 2.799470 4.446482 4.551717 0.965013 0.000000 6 N 6.824439 5.200100 5.438446 4.154208 4.670086 7 N 6.485606 5.219792 3.472478 4.011138 4.631438 8 N 5.304820 5.311882 3.617603 2.865316 3.618418 9 N 2.598173 7.654241 4.714384 4.189994 4.253278 10 N 9.320969 14.624140 11.546221 11.681617 11.607390 11 C 7.237399 5.126448 4.671770 4.576501 5.108025 12 C 5.571519 5.288655 4.851071 3.002347 3.660403 13 C 4.249294 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523947 3.609099 2.354702 2.456318 2.517580 16 C 5.040414 2.343163 3.623948 2.777714 2.479096 17 C 6.329453 1.348745 4.079734 4.160374 3.809671 18 C 7.061738 2.369854 3.618941 5.045790 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816188 2.844126 2.389711 2.694328 22 C 1.766752 6.669968 4.152148 2.852526 2.983030 23 C 1.677689 8.413727 6.561452 4.408488 4.359990 24 C 2.557174 8.555168 6.030660 4.879780 4.868266 25 C 3.983348 9.782113 7.037237 6.335983 6.299527 26 C 4.663469 10.848689 8.385534 7.272906 7.202636 27 C 6.038958 12.024813 9.401065 8.610642 8.532203 28 C 6.743394 12.236901 9.259628 9.102871 9.041416 29 C 6.300851 11.308617 8.062539 8.381100 8.347936 30 C 4.997368 10.053689 6.860062 7.001915 6.985359 31 C 8.165469 13.545686 10.504687 10.525857 10.456585 32 H 8.270154 5.376213 5.223937 5.589574 6.057052 33 H 5.028973 5.671878 5.465385 2.679982 3.333113 34 H 4.751452 2.554159 4.517371 2.435495 1.977629 35 H 8.056513 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408642 9.184603 7.625523 5.178840 5.085918 38 H 4.370200 10.875494 8.763539 7.111133 7.026815 39 H 6.720705 12.874317 10.421993 9.388388 9.293454 40 H 7.134543 11.669069 8.200329 9.014009 8.992984 41 H 4.953860 9.390029 5.925999 6.578300 6.593455 42 H 4.884835 6.213998 2.329872 3.293156 4.059179 43 H 3.906537 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018026 0.000000 10 N 15.521752 14.280856 13.507383 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784539 14.313630 13 C 3.585184 2.425695 1.439022 4.671921 12.096169 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258945 3.189542 2.854631 4.635382 12.032420 16 C 4.138216 3.715471 3.436216 5.577529 12.896525 17 C 4.756822 4.279628 4.388954 6.618369 13.692385 18 C 5.456781 4.463522 4.868057 6.858608 13.672671 19 C 5.526206 4.016469 4.465336 6.150828 12.900644 20 C 4.936103 3.326330 3.467302 5.038280 12.098100 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838672 1.340268 8.877944 23 C 8.456065 7.936224 6.810158 2.298174 7.751986 24 C 8.845827 7.970932 6.994214 1.333311 6.837731 25 C 10.265729 9.271691 8.355293 2.431163 5.370377 26 C 11.274052 10.441437 9.441318 3.705030 4.818494 27 C 12.588212 11.656610 10.705365 4.844057 3.498974 28 C 12.977905 11.827914 10.999129 5.044082 2.586973 29 C 12.119275 10.814862 10.088675 4.204646 3.500544 30 C 10.751455 9.498110 8.740243 2.823604 4.818385 31 C 14.380225 13.175636 12.379699 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604488 14.048781 34 H 3.986427 4.119105 3.586370 5.783667 13.121940 35 H 6.248042 5.345278 5.864588 7.790652 14.360273 36 H 6.181291 4.672947 4.143770 2.546076 9.701580 37 H 9.189530 8.840611 7.659214 3.329790 7.685728 38 H 11.133194 10.508586 9.417434 4.060039 5.615702 39 H 13.393070 12.563423 11.562096 5.803322 3.480411 40 H 12.605081 11.152330 10.535755 4.841763 3.482130 41 H 10.143402 8.745960 8.096392 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939633 43 H 4.000227 3.234137 2.078040 4.615477 11.876845 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592223 2.540391 1.555852 0.000000 16 C 4.080812 3.709571 3.552750 2.554652 1.394138 17 C 4.484048 4.662722 4.679594 3.816507 2.384691 18 C 4.846520 5.426307 5.059813 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279149 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505277 3.566561 2.556361 3.606767 23 C 8.790178 7.191605 5.612905 4.708323 5.823906 24 C 8.970257 7.611198 5.671973 4.773422 5.745354 25 C 10.326426 9.036632 6.992262 6.141007 7.019361 26 C 11.445216 10.012343 8.103785 7.268106 8.220363 27 C 12.703494 11.332630 9.339145 8.525807 9.414739 28 C 12.949468 11.760818 9.600891 8.809953 9.569105 29 C 11.978214 10.949327 8.689273 7.912453 8.565510 30 C 10.639351 9.579435 7.350086 6.542335 7.237999 31 C 14.319131 13.168331 10.973051 10.203267 10.921853 32 H 1.077315 3.125852 4.441174 5.198654 4.726542 33 H 3.142787 1.075936 2.841078 3.309877 3.996331 34 H 4.281572 3.495618 3.790399 2.785577 2.174601 35 H 5.599838 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919356 6.519949 5.651814 6.783941 38 H 11.431141 9.853900 8.140480 7.309865 8.352749 39 H 13.577061 12.121195 10.214488 9.408616 10.341064 40 H 12.355931 11.481620 9.144060 8.407532 8.939553 41 H 9.922686 9.027017 6.720272 5.935696 6.508202 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989620 22 C 4.493591 5.663696 6.080709 5.486728 4.280965 23 C 6.428908 7.626263 8.221025 7.785526 6.640193 24 C 6.542746 7.631291 7.995668 7.390474 6.288647 25 C 7.847277 8.848310 9.094601 8.426520 7.403395 26 C 8.958371 9.997027 10.337680 9.740025 8.707110 27 C 10.182784 11.159398 11.410320 10.767130 9.791410 28 C 10.424241 11.299713 11.381121 10.642129 9.749587 29 C 9.493085 10.303407 10.270046 9.458859 8.609901 30 C 8.170641 9.037068 9.070512 8.278986 7.361042 31 C 11.782926 12.611078 12.632067 11.872373 11.032869 32 H 4.727759 4.846377 5.039516 5.006928 4.811610 33 H 4.037214 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842407 3.900372 2.686624 37 H 7.285106 8.489988 9.163077 8.797468 7.665736 38 H 8.994256 10.101201 10.579200 10.071955 8.995312 39 H 11.057552 12.058781 12.370271 11.770195 10.782696 40 H 9.912301 10.625193 10.452799 9.575849 8.819583 41 H 7.512304 8.309440 8.229428 7.363753 6.486494 42 H 4.061178 5.005281 5.089753 4.185941 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783405 29 C 6.455518 5.537545 4.960201 3.745662 2.413893 30 C 5.092592 4.157118 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502220 7.732786 9.810813 9.939996 11.273082 33 H 4.633600 5.291900 6.671385 7.268040 8.717077 34 H 3.878304 4.599225 6.239531 6.582536 7.949908 35 H 6.009765 7.078483 9.169510 8.913323 9.953579 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933581 38 H 6.184344 4.827516 2.704209 2.736298 2.159442 39 H 8.132293 6.856325 5.044687 4.638597 3.393280 40 H 6.936690 6.178684 5.902569 4.610848 3.394544 41 H 4.465490 3.770758 4.061263 2.659502 2.142519 42 H 2.684718 3.866303 6.052691 5.870763 7.065937 43 H 2.813537 3.527636 5.234282 5.434534 6.756271 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425567 13.664835 13.857838 12.840418 11.518114 33 H 9.579760 10.930229 11.475749 10.773866 9.402841 34 H 8.945671 10.224701 10.606024 9.788264 8.446697 35 H 11.192900 12.221529 12.140951 11.013371 9.866780 36 H 6.234947 7.305255 7.293861 6.206353 4.909522 37 H 2.874582 4.204881 5.250232 5.291629 4.305899 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261406 9.411297 9.524873 8.513821 7.228502 43 H 7.754826 9.008829 9.374910 8.573765 7.248280 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895369 4.154507 0.000000 34 H 11.991129 5.008486 3.572956 0.000000 35 H 13.349784 5.625616 7.021495 4.248786 0.000000 36 H 8.610133 6.652793 5.402064 4.511675 5.827902 37 H 6.580293 10.667145 7.293938 6.987278 10.096633 38 H 4.566940 12.445142 9.316416 8.852757 11.461436 39 H 2.665372 14.559107 11.653169 11.031314 13.182612 40 H 2.667078 13.164613 11.393565 10.307140 11.139355 41 H 4.583048 10.753888 8.960847 7.902111 9.012168 42 H 10.848032 4.578869 3.826707 4.525870 6.123332 43 H 10.750994 5.144651 2.779336 4.438607 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585884 2.201862 0.000000 39 H 8.302223 4.645081 2.446209 0.000000 40 H 6.530716 6.313262 4.945996 4.292119 0.000000 41 H 4.103809 4.788034 4.288500 4.944303 2.472299 42 H 2.671267 7.021410 8.427010 10.338648 8.855880 43 H 3.372203 6.053390 7.702983 9.823589 9.109511 41 42 43 41 H 0.000000 42 H 6.496422 0.000000 43 H 6.741080 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981303497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629382910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000042 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1690 218. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001064 -0.000000252 -0.000000545 2 9 -0.000001811 0.000002688 0.000000685 3 9 0.000000843 -0.000000006 0.000000323 4 8 -0.000001553 0.000000055 -0.000000581 5 1 -0.000001693 0.000000648 -0.000000331 6 7 -0.000002460 -0.000000360 -0.000001160 7 7 -0.000000954 -0.000000571 -0.000000662 8 7 -0.000001263 -0.000000682 -0.000000860 9 7 0.000000661 -0.000000276 0.000000091 10 7 0.000003706 -0.000000759 0.000001070 11 6 -0.000001692 -0.000000322 -0.000000853 12 6 -0.000002169 -0.000000554 -0.000001140 13 6 -0.000000675 -0.000000878 -0.000000734 14 6 -0.000000698 -0.000000012 -0.000000281 15 6 -0.000000563 0.000000674 0.000000150 16 6 -0.000001284 0.000001389 0.000000207 17 6 -0.000001154 0.000002049 0.000000583 18 6 -0.000000329 0.000002022 0.000000939 19 6 0.000000336 0.000001389 0.000000826 20 6 0.000000228 0.000000722 0.000000469 21 6 0.000000007 -0.000000152 -0.000000083 22 6 -0.000000073 -0.000000194 -0.000000139 23 6 -0.000000487 -0.000000349 -0.000000379 24 6 0.000000429 -0.000000383 -0.000000007 25 6 0.000001126 -0.000000457 0.000000219 26 6 0.000000935 -0.000000579 0.000000066 27 6 0.000001595 -0.000000663 0.000000288 28 6 0.000002465 -0.000000614 0.000000648 29 6 0.000002658 -0.000000481 0.000000808 30 6 0.000001990 -0.000000398 0.000000591 31 6 0.000003146 -0.000000688 0.000000893 32 1 -0.000001674 -0.000000201 -0.000000774 33 1 -0.000002555 -0.000000628 -0.000001340 34 1 -0.000001917 0.000001396 -0.000000032 35 1 -0.000000235 0.000002610 0.000001273 36 1 0.000000681 -0.000000193 0.000000174 37 1 -0.000000799 -0.000000424 -0.000000527 38 1 0.000000266 -0.000000639 -0.000000226 39 1 0.000001443 -0.000000766 0.000000170 40 1 0.000003335 -0.000000441 0.000001097 41 1 0.000002145 -0.000000298 0.000000694 42 1 -0.000000009 -0.000001067 -0.000000559 43 1 -0.000000880 -0.000001350 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 52 DE= -2.36D-11 DEPred=-9.62D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00343 0.00522 0.00619 0.00975 Eigenvalues --- 0.01172 0.01341 0.01515 0.01620 0.01840 Eigenvalues --- 0.01877 0.01880 0.01966 0.02084 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02254 0.02257 0.02288 Eigenvalues --- 0.02301 0.02411 0.02481 0.02497 0.02504 Eigenvalues --- 0.02680 0.03588 0.04699 0.05336 0.05515 Eigenvalues --- 0.05732 0.06412 0.06538 0.07276 0.07405 Eigenvalues --- 0.07953 0.08343 0.09151 0.11927 0.12773 Eigenvalues --- 0.14279 0.15782 0.15905 0.15962 0.15982 Eigenvalues --- 0.16005 0.16005 0.16017 0.16059 0.16104 Eigenvalues --- 0.16137 0.16626 0.19834 0.21657 0.22096 Eigenvalues --- 0.22872 0.23007 0.23094 0.23691 0.23830 Eigenvalues --- 0.23913 0.24315 0.24632 0.24914 0.25018 Eigenvalues --- 0.25126 0.25668 0.25853 0.26020 0.26409 Eigenvalues --- 0.28538 0.29048 0.32895 0.33871 0.34752 Eigenvalues --- 0.34920 0.35458 0.35531 0.35781 0.35840 Eigenvalues --- 0.35877 0.35923 0.35956 0.36149 0.36327 Eigenvalues --- 0.36424 0.36476 0.36793 0.38333 0.40787 Eigenvalues --- 0.41224 0.41499 0.42302 0.42688 0.42969 Eigenvalues --- 0.43878 0.45382 0.45836 0.46284 0.46639 Eigenvalues --- 0.46955 0.47153 0.47547 0.47828 0.49992 Eigenvalues --- 0.50231 0.52080 0.52263 0.52550 0.53485 Eigenvalues --- 0.53848 0.54909 0.55950 0.57060 0.57752 Eigenvalues --- 0.60586 0.67247 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.80783654D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82428518D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 -0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 -0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 -0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 -0.00000 0.00000 0.00000 0.00000 1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 -0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 -0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75898 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 -0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06511 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08771 0.00000 0.00000 0.00003 0.00003 -3.08768 D80 0.05495 0.00000 0.00000 0.00003 0.00003 0.05498 D81 0.06431 0.00000 0.00000 0.00003 0.00003 0.06435 D82 -3.07622 0.00000 0.00000 0.00003 0.00003 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.250759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233639 5.343577 7.762203 2 9 0 -0.195005 7.364032 1.413500 3 9 0 2.992391 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812930 5.707976 5.018619 6 7 0 4.877356 6.224742 1.532655 7 7 0 4.821746 8.232503 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900892 7.716474 8.766762 10 7 0 -0.131954 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426766 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438115 7.513930 4.849070 14 6 0 2.942623 7.292081 5.172723 15 6 0 2.057947 8.056955 4.146568 16 6 0 1.276797 7.345985 3.236653 17 6 0 0.554177 8.056439 2.295778 18 6 0 0.536898 9.448124 2.272037 19 6 0 1.343650 10.154691 3.147394 20 6 0 2.096040 9.442715 4.037461 21 6 0 2.588071 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795004 5.502431 9.373726 24 6 0 1.660192 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082959 6.438476 12.146843 27 6 0 0.720084 6.909327 13.394839 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744141 9.176235 12.536388 30 6 0 1.106440 8.695369 11.293293 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091598 0.488459 33 1 0 4.635389 5.108559 3.350071 34 1 0 1.258706 6.267359 3.204523 35 1 0 -0.149968 9.934356 1.585586 36 1 0 2.596416 8.894749 6.619574 37 1 0 1.645787 4.628383 9.985824 38 1 0 1.215825 5.375042 12.012110 39 1 0 0.570266 6.222235 14.214259 40 1 0 0.610896 10.236200 12.694813 41 1 0 1.259083 9.376211 10.469384 42 1 0 4.716442 8.544585 5.032581 43 1 0 5.024270 6.850029 5.480977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091303 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446482 4.551717 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472480 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654245 4.714384 4.189994 4.253279 10 N 9.320969 14.624150 11.546222 11.681617 11.607393 11 C 7.237398 5.126446 4.671772 4.576501 5.108025 12 C 5.571518 5.288653 4.851072 3.002347 3.660402 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329456 1.348745 4.079734 4.160374 3.809671 18 C 7.061740 2.369854 3.618941 5.045790 4.812554 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844126 2.389711 2.694329 22 C 1.766752 6.669971 4.152148 2.852526 2.983031 23 C 1.677689 8.413732 6.561452 4.408488 4.359992 24 C 2.557174 8.555174 6.030659 4.879780 4.868268 25 C 3.983347 9.782120 7.037237 6.335983 6.299529 26 C 4.663468 10.848710 8.385532 7.272906 7.202643 27 C 6.038957 12.024833 9.401064 8.610642 8.532211 28 C 6.743393 12.236910 9.259629 9.102871 9.041418 29 C 6.300850 11.308613 8.062542 8.381100 8.347933 30 C 4.997368 10.053682 6.860064 7.001914 6.985355 31 C 8.165468 13.545695 10.504688 10.525857 10.456587 32 H 8.270154 5.376211 5.223939 5.589574 6.057052 33 H 5.028971 5.671876 5.465386 2.679981 3.333111 34 H 4.751454 2.554159 4.517371 2.435495 1.977629 35 H 8.056515 2.576471 4.533488 6.083398 5.788002 36 H 3.748071 6.102322 2.178625 3.367588 3.651360 37 H 2.408643 9.184608 7.625523 5.178840 5.085920 38 H 4.370200 10.875526 8.763535 7.111133 7.026827 39 H 6.720705 12.874345 10.421991 9.388388 9.293464 40 H 7.134542 11.669055 8.200334 9.014009 8.992978 41 H 4.953860 9.390009 5.926004 6.578299 6.593446 42 H 4.884834 6.213997 2.329873 3.293156 4.059179 43 H 3.906535 6.636973 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280856 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096167 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577532 12.896531 17 C 4.756821 4.279628 4.388953 6.618372 13.692393 18 C 5.456780 4.463522 4.868056 6.858611 13.672680 19 C 5.526206 4.016470 4.465336 6.150830 12.900651 20 C 4.936103 3.326331 3.467302 5.038281 12.098104 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838672 1.340268 8.877945 23 C 8.456064 7.936223 6.810156 2.298175 7.751985 24 C 8.845825 7.970931 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355292 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827914 10.999127 5.044082 2.586973 29 C 12.119278 10.814867 10.088680 4.204647 3.500544 30 C 10.751458 9.498116 8.740248 2.823605 4.818385 31 C 14.380224 13.175636 12.379698 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604487 14.048778 34 H 3.986425 4.119104 3.586369 5.783671 13.121946 35 H 6.248041 5.345277 5.864588 7.790656 14.360283 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133183 10.508573 9.417419 4.060037 5.615702 39 H 13.393062 12.563413 11.562084 5.803321 3.480411 40 H 12.605087 11.152340 10.535765 4.841765 3.482130 41 H 10.143410 8.745972 8.096404 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939631 43 H 4.000227 3.234137 2.078040 4.615474 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709570 3.552750 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426306 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191603 5.612902 4.708323 5.823908 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992260 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760816 9.600889 8.809953 9.569108 29 C 11.978218 10.949330 8.689278 7.912454 8.565509 30 C 10.639356 9.579439 7.350093 6.542337 7.237998 31 C 14.319131 13.168329 10.973049 10.203268 10.921857 32 H 1.077316 3.125852 4.441174 5.198655 4.726543 33 H 3.142788 1.075936 2.841078 3.309877 3.996331 34 H 4.281570 3.495616 3.790398 2.785577 2.174601 35 H 5.599837 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431130 9.853887 8.140463 7.309862 8.352758 39 H 13.577053 12.121184 10.214475 9.408615 10.341073 40 H 12.355939 11.481627 9.144071 8.407534 8.939550 41 H 9.922695 9.027026 6.720287 5.935699 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270483 2.989620 22 C 4.493593 5.663698 6.080712 5.486729 4.280966 23 C 6.428911 7.626267 8.221029 7.785528 6.640194 24 C 6.542750 7.631296 7.995673 7.390477 6.288649 25 C 7.847282 8.848316 9.094607 8.426524 7.403398 26 C 8.958384 9.997044 10.337696 9.740036 8.707115 27 C 10.182796 11.159414 11.410336 10.767141 9.791416 28 C 10.424247 11.299720 11.381128 10.642135 9.749590 29 C 9.493083 10.303404 10.270043 9.458858 8.609902 30 C 8.170637 9.037063 9.070507 8.278983 7.361042 31 C 11.782932 12.611086 12.632075 11.872379 11.032873 32 H 4.727758 4.846377 5.039517 5.006929 4.811611 33 H 4.037213 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489993 9.163081 8.797470 7.665738 38 H 8.994275 10.101226 10.579224 10.071969 8.995319 39 H 11.057569 12.058804 12.370293 11.770210 10.782703 40 H 9.912293 10.625182 10.452789 9.575843 8.819581 41 H 7.512292 8.309423 8.229412 7.363743 6.486489 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291899 6.671382 7.268038 8.717074 34 H 3.878305 4.599227 6.239535 6.582540 7.949912 35 H 6.009766 7.078485 9.169515 8.913328 9.953586 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184340 4.827514 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465494 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866303 6.052689 5.870761 7.065934 43 H 2.813537 3.527634 5.234279 5.434531 6.756267 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857839 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773868 9.402844 34 H 8.945684 10.224714 10.606029 9.788261 8.446693 35 H 11.192919 12.221548 12.140960 11.013367 9.866775 36 H 6.234945 7.305254 7.293862 6.206356 4.909525 37 H 2.874581 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524871 8.513829 7.228511 43 H 7.754810 9.008814 9.374906 8.573772 7.248288 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991134 5.008485 3.572953 0.000000 35 H 13.349793 5.625616 7.021494 4.248786 0.000000 36 H 8.610134 6.652794 5.402064 4.511676 5.827902 37 H 6.580290 10.667145 7.293936 6.987282 10.096637 38 H 4.566941 12.445133 9.316402 8.852777 11.461464 39 H 2.665372 14.559100 11.653158 11.031332 13.182639 40 H 2.667078 13.164621 11.393571 10.307131 11.139342 41 H 4.583048 10.753896 8.960854 7.902099 9.012148 42 H 10.848030 4.578869 3.826707 4.525870 6.123331 43 H 10.750990 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585880 2.201864 0.000000 39 H 8.302220 4.645081 2.446210 0.000000 40 H 6.530721 6.313259 4.945996 4.292119 0.000000 41 H 4.103816 4.788031 4.288500 4.944303 2.472299 42 H 2.671267 7.021408 8.426989 10.338631 8.855894 43 H 3.372203 6.053387 7.702956 9.823568 9.109525 41 42 43 41 H 0.000000 42 H 6.496442 0.000000 43 H 6.741100 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355671 0.0584278 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980503239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628582651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2045 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3169 985. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001056 -0.000000253 -0.000000546 2 9 -0.000001818 0.000002683 0.000000678 3 9 0.000000860 -0.000000001 0.000000349 4 8 -0.000001558 0.000000067 -0.000000595 5 1 -0.000001696 0.000000648 -0.000000326 6 7 -0.000002477 -0.000000350 -0.000001141 7 7 -0.000000949 -0.000000538 -0.000000667 8 7 -0.000001279 -0.000000677 -0.000000866 9 7 0.000000644 -0.000000295 0.000000095 10 7 0.000003699 -0.000000756 0.000001072 11 6 -0.000001687 -0.000000353 -0.000000831 12 6 -0.000002142 -0.000000572 -0.000001176 13 6 -0.000000682 -0.000000864 -0.000000733 14 6 -0.000000697 -0.000000019 -0.000000317 15 6 -0.000000560 0.000000670 0.000000167 16 6 -0.000001272 0.000001383 0.000000218 17 6 -0.000001149 0.000002025 0.000000593 18 6 -0.000000333 0.000002026 0.000000929 19 6 0.000000349 0.000001421 0.000000839 20 6 0.000000208 0.000000686 0.000000457 21 6 -0.000000004 -0.000000137 -0.000000067 22 6 -0.000000082 -0.000000195 -0.000000111 23 6 -0.000000468 -0.000000353 -0.000000382 24 6 0.000000454 -0.000000362 -0.000000023 25 6 0.000001116 -0.000000460 0.000000204 26 6 0.000000929 -0.000000585 0.000000061 27 6 0.000001580 -0.000000669 0.000000282 28 6 0.000002458 -0.000000606 0.000000667 29 6 0.000002679 -0.000000482 0.000000807 30 6 0.000002002 -0.000000397 0.000000584 31 6 0.000003156 -0.000000694 0.000000891 32 1 -0.000001678 -0.000000201 -0.000000765 33 1 -0.000002554 -0.000000626 -0.000001342 34 1 -0.000001915 0.000001398 -0.000000027 35 1 -0.000000251 0.000002612 0.000001263 36 1 0.000000678 -0.000000192 0.000000170 37 1 -0.000000803 -0.000000416 -0.000000539 38 1 0.000000250 -0.000000635 -0.000000224 39 1 0.000001433 -0.000000770 0.000000168 40 1 0.000003343 -0.000000436 0.000001098 41 1 0.000002156 -0.000000300 0.000000699 42 1 -0.000000012 -0.000001068 -0.000000561 43 1 -0.000000873 -0.000001358 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= 2.27D-12 DEPred=-2.25D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00333 0.00514 0.00615 0.00979 Eigenvalues --- 0.01168 0.01339 0.01516 0.01619 0.01840 Eigenvalues --- 0.01876 0.01889 0.01959 0.02087 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02287 Eigenvalues --- 0.02309 0.02419 0.02480 0.02499 0.02504 Eigenvalues --- 0.02682 0.03591 0.04708 0.05327 0.05520 Eigenvalues --- 0.05727 0.06403 0.06514 0.07268 0.07412 Eigenvalues --- 0.07954 0.08346 0.09154 0.11962 0.12780 Eigenvalues --- 0.14331 0.15783 0.15902 0.15958 0.15984 Eigenvalues --- 0.16004 0.16005 0.16017 0.16060 0.16107 Eigenvalues --- 0.16138 0.16629 0.19794 0.21684 0.22103 Eigenvalues --- 0.22873 0.23005 0.23107 0.23680 0.23824 Eigenvalues --- 0.23908 0.24311 0.24636 0.24922 0.25019 Eigenvalues --- 0.25121 0.25682 0.25854 0.26037 0.26425 Eigenvalues --- 0.28549 0.29069 0.32902 0.33945 0.34759 Eigenvalues --- 0.34919 0.35449 0.35533 0.35780 0.35839 Eigenvalues --- 0.35877 0.35923 0.35956 0.36150 0.36327 Eigenvalues --- 0.36427 0.36480 0.36798 0.38309 0.40799 Eigenvalues --- 0.41216 0.41489 0.42313 0.42686 0.42970 Eigenvalues --- 0.43877 0.45370 0.45824 0.46281 0.46624 Eigenvalues --- 0.46947 0.47153 0.47545 0.47801 0.49989 Eigenvalues --- 0.50232 0.52107 0.52258 0.52556 0.53507 Eigenvalues --- 0.53822 0.54923 0.55949 0.57097 0.57734 Eigenvalues --- 0.60596 0.67243 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.85258277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95499671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A26 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 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D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24317 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00004 -0.00004 -3.08772 D80 0.05498 -0.00000 0.00000 -0.00004 -0.00004 0.05494 D81 0.06435 -0.00000 0.00000 -0.00004 -0.00004 0.06431 D82 -3.07618 -0.00000 0.00000 -0.00004 -0.00004 -3.07622 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.597122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233656 5.343577 7.762207 2 9 0 -0.195012 7.364014 1.413512 3 9 0 2.992383 10.100954 4.849068 4 8 0 2.756186 5.899028 5.089614 5 1 0 1.812944 5.707971 5.018624 6 7 0 4.877355 6.224751 1.532650 7 7 0 4.821737 8.232513 2.564229 8 7 0 4.703582 7.230623 3.463409 9 7 0 1.900897 7.716474 8.766763 10 7 0 -0.131967 9.170411 15.925517 11 6 0 4.926991 7.576964 1.426761 12 6 0 4.727076 6.045707 2.829487 13 6 0 4.438120 7.513938 4.849066 14 6 0 2.942630 7.292081 5.172723 15 6 0 2.057946 8.056950 4.146572 16 6 0 1.276796 7.345976 3.236660 17 6 0 0.554170 8.056425 2.295787 18 6 0 0.536885 9.448110 2.272043 19 6 0 1.343636 10.154682 3.147397 20 6 0 2.096033 9.442710 4.037462 21 6 0 2.588078 7.820708 6.500149 22 6 0 2.231509 7.104678 7.621023 23 6 0 1.795017 5.502430 9.373728 24 6 0 1.660198 6.847714 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082915 6.438473 12.146832 27 6 0 0.720037 6.909325 13.394826 28 6 0 0.548807 8.281883 13.593245 29 6 0 0.744181 9.176239 12.536396 30 6 0 1.106483 8.695372 11.293302 31 6 0 0.173184 8.772199 14.880766 32 1 0 5.050795 8.091609 0.488453 33 1 0 4.635404 5.108567 3.350068 34 1 0 1.258710 6.267350 3.204531 35 1 0 -0.149986 9.934338 1.585594 36 1 0 2.596419 8.894749 6.619574 37 1 0 1.645807 4.628382 9.985827 38 1 0 1.215746 5.375036 12.012092 39 1 0 0.570183 6.222230 14.214238 40 1 0 0.610968 10.236208 12.694828 41 1 0 1.259161 9.376217 10.469401 42 1 0 4.716442 8.544594 5.032576 43 1 0 5.024280 6.850040 5.480972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446481 4.551717 0.965013 0.000000 6 N 6.824440 5.200098 5.438445 4.154208 4.670084 7 N 6.485607 5.219791 3.472477 4.011137 4.631437 8 N 5.304822 5.311882 3.617603 2.865316 3.618418 9 N 2.598173 7.654238 4.714384 4.189994 4.253277 10 N 9.320970 14.624135 11.546220 11.681617 11.607390 11 C 7.237399 5.126446 4.671768 4.576500 5.108024 12 C 5.571521 5.288655 4.851071 3.002348 3.660403 13 C 4.249296 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040412 2.343163 3.623949 2.777714 2.479095 17 C 6.329452 1.348745 4.079734 4.160374 3.809670 18 C 7.061736 2.369854 3.618941 5.045789 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694329 22 C 1.766752 6.669966 4.152148 2.852527 2.983030 23 C 1.677689 8.413724 6.561452 4.408489 4.359989 24 C 2.557174 8.555165 6.030660 4.879780 4.868265 25 C 3.983348 9.782109 7.037237 6.335983 6.299526 26 C 4.663469 10.848681 8.385535 7.272906 7.202634 27 C 6.038958 12.024805 9.401065 8.610642 8.532202 28 C 6.743394 12.236896 9.259628 9.102871 9.041415 29 C 6.300851 11.308616 8.062538 8.381100 8.347936 30 C 4.997368 10.053689 6.860061 7.001915 6.985359 31 C 8.165469 13.545681 10.504686 10.525857 10.456584 32 H 8.270154 5.376209 5.223934 5.589573 6.057050 33 H 5.028975 5.671879 5.465386 2.679983 3.333113 34 H 4.751450 2.554159 4.517371 2.435494 1.977628 35 H 8.056512 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184600 7.625523 5.178840 5.085917 38 H 4.370201 10.875484 8.763541 7.111134 7.026812 39 H 6.720706 12.874307 10.421994 9.388388 9.293452 40 H 7.134543 11.669069 8.200328 9.014009 8.992985 41 H 4.953860 9.390032 5.925997 6.578300 6.593457 42 H 4.884836 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885402 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280857 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671923 12.096171 14 C 4.258226 3.349582 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032417 16 C 4.138214 3.715470 3.436216 5.577527 12.896522 17 C 4.756820 4.279627 4.388953 6.618366 13.692381 18 C 5.456778 4.463520 4.868056 6.858606 13.672667 19 C 5.526204 4.016467 4.465335 6.150827 12.900641 20 C 4.936101 3.326328 3.467301 5.038279 12.098098 21 C 5.697710 4.544259 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838673 1.340268 8.877944 23 C 8.456066 7.936225 6.810159 2.298174 7.751986 24 C 8.845828 7.970932 6.994215 1.333311 6.837731 25 C 10.265730 9.271692 8.355295 2.431163 5.370377 26 C 11.274054 10.441440 9.441322 3.705030 4.818494 27 C 12.588215 11.656612 10.705368 4.844057 3.498974 28 C 12.977906 11.827915 10.999130 5.044082 2.586973 29 C 12.119275 10.814860 10.088675 4.204645 3.500544 30 C 10.751454 9.498109 8.740242 2.823604 4.818385 31 C 14.380226 13.175637 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048784 34 H 3.986426 4.119104 3.586370 5.783665 13.121937 35 H 6.248039 5.345275 5.864587 7.790650 14.360268 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189531 8.840612 7.659215 3.329790 7.685729 38 H 11.133197 10.508590 9.417440 4.060040 5.615701 39 H 13.393073 12.563426 11.562100 5.803322 3.480411 40 H 12.605080 11.152327 10.535754 4.841763 3.482130 41 H 10.143400 8.745957 8.096390 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749445 11.939635 43 H 4.000227 3.234138 2.078040 4.615479 11.876848 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982358 3.592223 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554652 1.394138 17 C 4.484045 4.662721 4.679594 3.816507 2.384691 18 C 4.846517 5.426306 5.059813 4.341660 2.786182 19 C 4.737684 5.332205 4.409652 3.853986 2.430857 20 C 4.279147 4.463320 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498566 1.472145 2.424083 22 C 6.771821 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612906 4.708323 5.823905 24 C 8.970258 7.611200 5.671974 4.773422 5.745353 25 C 10.326426 9.036633 6.992264 6.141007 7.019360 26 C 11.445218 10.012347 8.103789 7.268107 8.220360 27 C 12.703495 11.332633 9.339149 8.525808 9.414736 28 C 12.949469 11.760820 9.600893 8.809953 9.569103 29 C 11.978213 10.949327 8.689273 7.912452 8.565509 30 C 10.639350 9.579435 7.350086 6.542335 7.237999 31 C 14.319131 13.168333 10.973053 10.203267 10.921851 32 H 1.077315 3.125852 4.441174 5.198653 4.726540 33 H 3.142787 1.075936 2.841079 3.309878 3.996332 34 H 4.281570 3.495618 3.790399 2.785577 2.174601 35 H 5.599834 6.360382 6.128564 5.423402 3.867577 36 H 5.842382 5.198221 2.903997 2.186729 2.666008 37 H 9.629014 7.919357 6.519950 5.651815 6.783940 38 H 11.431144 9.853906 8.140487 7.309867 8.352747 39 H 13.577064 12.121199 10.214494 9.408617 10.341061 40 H 12.355928 11.481619 9.144059 8.407531 8.939552 41 H 9.922683 9.027015 6.720269 5.935695 6.508202 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270482 2.989620 22 C 4.493589 5.663694 6.080708 5.486727 4.280964 23 C 6.428905 7.626260 8.221023 7.785524 6.640192 24 C 6.542743 7.631288 7.995666 7.390472 6.288646 25 C 7.847274 8.848307 9.094598 8.426518 7.403394 26 C 8.958366 9.997021 10.337675 9.740021 8.707108 27 C 10.182779 11.159392 11.410314 10.767127 9.791407 28 C 10.424238 11.299709 11.381117 10.642127 9.749585 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037068 9.070511 8.278985 7.361042 31 C 11.782923 12.611074 12.632063 11.872370 11.032867 32 H 4.727756 4.846373 5.039512 5.006924 4.811607 33 H 4.037215 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285104 8.489986 9.163075 8.797467 7.665735 38 H 8.994250 10.101194 10.579193 10.071950 8.995310 39 H 11.057546 12.058773 12.370264 11.770190 10.782693 40 H 9.912301 10.625193 10.452800 9.575849 8.819582 41 H 7.512306 8.309442 8.229430 7.363755 6.486494 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810813 9.939995 11.273082 33 H 4.633601 5.291902 6.671388 7.268043 8.717079 34 H 3.878303 4.599223 6.239529 6.582534 7.949905 35 H 6.009765 7.078481 9.169508 8.913320 9.953576 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704209 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936689 6.178683 5.902569 4.610848 3.394545 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052693 5.870765 7.065939 43 H 2.813538 3.527638 5.234285 5.434538 6.756274 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840416 11.518112 33 H 9.579765 10.930234 11.475752 10.773867 9.402842 34 H 8.945666 10.224696 10.606021 9.788262 8.446697 35 H 11.192894 12.221522 12.140947 11.013370 9.866780 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291629 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261410 9.411301 9.524875 8.513821 7.228501 43 H 7.754833 9.008835 9.374913 8.573766 7.248280 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895372 4.154507 0.000000 34 H 11.991125 5.008484 3.572957 0.000000 35 H 13.349779 5.625611 7.021495 4.248786 0.000000 36 H 8.610132 6.652792 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293941 6.987276 10.096631 38 H 4.566940 12.445145 9.316423 8.852751 11.461427 39 H 2.665372 14.559108 11.653174 11.031308 13.182604 40 H 2.667078 13.164610 11.393565 10.307140 11.139356 41 H 4.583047 10.753885 8.960846 7.902113 9.012171 42 H 10.848034 4.578869 3.826707 4.525871 6.123332 43 H 10.750998 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201862 0.000000 39 H 8.302224 4.645082 2.446209 0.000000 40 H 6.530715 6.313263 4.945996 4.292119 0.000000 41 H 4.103808 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021411 8.427017 10.338653 8.855878 43 H 3.372204 6.053392 7.702992 9.823597 9.109510 41 42 43 41 H 0.000000 42 H 6.496418 0.000000 43 H 6.741077 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982167448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630246834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000038 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3046 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1720 544. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001071 -0.000000190 -0.000000566 2 9 -0.000001818 0.000002673 0.000000655 3 9 0.000000810 -0.000000061 0.000000289 4 8 -0.000001513 0.000000056 -0.000000567 5 1 -0.000001716 0.000000658 -0.000000323 6 7 -0.000002373 -0.000000320 -0.000001210 7 7 -0.000000988 -0.000000559 -0.000000651 8 7 -0.000001216 -0.000000740 -0.000000922 9 7 0.000000662 -0.000000247 0.000000073 10 7 0.000003720 -0.000000760 0.000001062 11 6 -0.000001717 -0.000000350 -0.000000871 12 6 -0.000002255 -0.000000513 -0.000001045 13 6 -0.000000688 -0.000000857 -0.000000657 14 6 -0.000000764 -0.000000047 -0.000000254 15 6 -0.000000551 0.000000692 0.000000148 16 6 -0.000001280 0.000001390 0.000000182 17 6 -0.000001137 0.000002091 0.000000627 18 6 -0.000000325 0.000002002 0.000000936 19 6 0.000000337 0.000001316 0.000000846 20 6 0.000000286 0.000000795 0.000000503 21 6 0.000000043 -0.000000184 -0.000000175 22 6 -0.000000046 -0.000000249 -0.000000111 23 6 -0.000000473 -0.000000386 -0.000000395 24 6 0.000000393 -0.000000370 0.000000043 25 6 0.000001143 -0.000000421 0.000000196 26 6 0.000000926 -0.000000593 0.000000074 27 6 0.000001600 -0.000000623 0.000000289 28 6 0.000002482 -0.000000639 0.000000620 29 6 0.000002647 -0.000000492 0.000000838 30 6 0.000002003 -0.000000418 0.000000572 31 6 0.000003116 -0.000000678 0.000000913 32 1 -0.000001669 -0.000000205 -0.000000781 33 1 -0.000002570 -0.000000635 -0.000001339 34 1 -0.000001933 0.000001402 -0.000000039 35 1 -0.000000260 0.000002624 0.000001258 36 1 0.000000678 -0.000000171 0.000000188 37 1 -0.000000805 -0.000000427 -0.000000516 38 1 0.000000273 -0.000000649 -0.000000239 39 1 0.000001441 -0.000000774 0.000000174 40 1 0.000003336 -0.000000437 0.000001095 41 1 0.000002141 -0.000000295 0.000000691 42 1 -0.000000008 -0.000001052 -0.000000560 43 1 -0.000000861 -0.000001355 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 54 DE= 8.19D-12 DEPred=-3.60D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00341 0.00521 0.00616 0.00974 Eigenvalues --- 0.01170 0.01341 0.01517 0.01620 0.01840 Eigenvalues --- 0.01878 0.01881 0.01967 0.02083 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02288 Eigenvalues --- 0.02301 0.02413 0.02481 0.02496 0.02505 Eigenvalues --- 0.02683 0.03589 0.04701 0.05337 0.05518 Eigenvalues --- 0.05740 0.06414 0.06535 0.07282 0.07406 Eigenvalues --- 0.07954 0.08344 0.09150 0.11938 0.12774 Eigenvalues --- 0.14297 0.15781 0.15905 0.15960 0.15983 Eigenvalues --- 0.16005 0.16005 0.16017 0.16060 0.16105 Eigenvalues --- 0.16138 0.16636 0.19824 0.21644 0.22095 Eigenvalues --- 0.22868 0.23005 0.23110 0.23694 0.23825 Eigenvalues --- 0.23916 0.24314 0.24642 0.24917 0.25014 Eigenvalues --- 0.25132 0.25677 0.25854 0.26045 0.26431 Eigenvalues --- 0.28550 0.29089 0.32903 0.33896 0.34752 Eigenvalues --- 0.34924 0.35463 0.35532 0.35780 0.35840 Eigenvalues --- 0.35877 0.35924 0.35956 0.36152 0.36328 Eigenvalues --- 0.36431 0.36480 0.36802 0.38359 0.40808 Eigenvalues --- 0.41210 0.41503 0.42344 0.42690 0.42970 Eigenvalues --- 0.43879 0.45360 0.45850 0.46286 0.46614 Eigenvalues --- 0.46942 0.47156 0.47556 0.47783 0.49998 Eigenvalues --- 0.50250 0.52111 0.52271 0.52555 0.53498 Eigenvalues --- 0.53848 0.54927 0.55982 0.57112 0.57759 Eigenvalues --- 0.60610 0.67232 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.79131001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68657792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 -0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 -0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00000 0.00000 2.24318 D50 -0.88818 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08772 0.00000 0.00000 0.00004 0.00004 -3.08768 D80 0.05494 0.00000 0.00000 0.00004 0.00004 0.05498 D81 0.06431 0.00000 0.00000 0.00004 0.00004 0.06434 D82 -3.07622 0.00000 0.00000 0.00004 0.00004 -3.07619 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.377454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233640 5.343577 7.762203 2 9 0 -0.195005 7.364031 1.413499 3 9 0 2.992390 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812930 5.707976 5.018619 6 7 0 4.877356 6.224742 1.532656 7 7 0 4.821745 8.232504 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900892 7.716474 8.766762 10 7 0 -0.131954 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426767 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438115 7.513930 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057947 8.056955 4.146568 16 6 0 1.276797 7.345985 3.236652 17 6 0 0.554177 8.056438 2.295778 18 6 0 0.536898 9.448124 2.272036 19 6 0 1.343649 10.154690 3.147394 20 6 0 2.096040 9.442714 4.037461 21 6 0 2.588071 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795004 5.502431 9.373726 24 6 0 1.660192 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082957 6.438476 12.146843 27 6 0 0.720082 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744144 9.176235 12.536389 30 6 0 1.106443 8.695369 11.293294 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488459 33 1 0 4.635390 5.108559 3.350071 34 1 0 1.258706 6.267359 3.204523 35 1 0 -0.149968 9.934355 1.585585 36 1 0 2.596415 8.894749 6.619574 37 1 0 1.645789 4.628383 9.985824 38 1 0 1.215821 5.375042 12.012109 39 1 0 0.570262 6.222234 14.214258 40 1 0 0.610900 10.236201 12.694814 41 1 0 1.259087 9.376211 10.469385 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024270 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091304 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446483 4.551717 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472480 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654245 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546222 11.681617 11.607393 11 C 7.237398 5.126446 4.671772 4.576501 5.108025 12 C 5.571518 5.288653 4.851072 3.002347 3.660402 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844126 2.389711 2.694329 22 C 1.766752 6.669971 4.152148 2.852526 2.983031 23 C 1.677689 8.413733 6.561452 4.408488 4.359992 24 C 2.557174 8.555174 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037237 6.335983 6.299529 26 C 4.663468 10.848709 8.385532 7.272906 7.202643 27 C 6.038957 12.024833 9.401064 8.610642 8.532210 28 C 6.743393 12.236911 9.259629 9.102871 9.041418 29 C 6.300850 11.308614 8.062542 8.381100 8.347934 30 C 4.997368 10.053684 6.860064 7.001914 6.985355 31 C 8.165468 13.545696 10.504688 10.525857 10.456587 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028971 5.671876 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056516 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178625 3.367588 3.651360 37 H 2.408643 9.184609 7.625523 5.178840 5.085920 38 H 4.370200 10.875525 8.763536 7.111133 7.026826 39 H 6.720705 12.874345 10.421991 9.388388 9.293464 40 H 7.134543 11.669057 8.200334 9.014009 8.992979 41 H 4.953860 9.390011 5.926004 6.578299 6.593447 42 H 4.884834 6.213997 2.329873 3.293156 4.059179 43 H 3.906534 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280856 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032424 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756821 4.279628 4.388953 6.618373 13.692394 18 C 5.456780 4.463522 4.868056 6.858612 13.672681 19 C 5.526206 4.016470 4.465336 6.150831 12.900651 20 C 4.936103 3.326331 3.467302 5.038281 12.098104 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877945 23 C 8.456063 7.936223 6.810156 2.298175 7.751985 24 C 8.845825 7.970930 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827913 10.999127 5.044082 2.586973 29 C 12.119278 10.814866 10.088679 4.204647 3.500544 30 C 10.751458 9.498116 8.740247 2.823605 4.818385 31 C 14.380224 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048778 34 H 3.986425 4.119104 3.586369 5.783671 13.121947 35 H 6.248041 5.345277 5.864588 7.790657 14.360284 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133183 10.508574 9.417420 4.060038 5.615702 39 H 13.393062 12.563413 11.562084 5.803321 3.480411 40 H 12.605087 11.152339 10.535764 4.841765 3.482130 41 H 10.143409 8.745971 8.096403 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615474 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709570 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426306 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424084 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612902 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992260 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760816 9.600888 8.809953 9.569108 29 C 11.978218 10.949329 8.689278 7.912454 8.565510 30 C 10.639355 9.579438 7.350092 6.542337 7.237998 31 C 14.319131 13.168329 10.973048 10.203268 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431131 9.853888 8.140463 7.309862 8.352758 39 H 13.577053 12.121184 10.214475 9.408615 10.341073 40 H 12.355938 11.481626 9.144070 8.407534 8.939550 41 H 9.922694 9.027025 6.720286 5.935699 6.508197 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270483 2.989620 22 C 4.493593 5.663698 6.080712 5.486729 4.280966 23 C 6.428912 7.626268 8.221029 7.785529 6.640195 24 C 6.542750 7.631296 7.995673 7.390477 6.288649 25 C 7.847282 8.848317 9.094607 8.426525 7.403398 26 C 8.958384 9.997044 10.337696 9.740036 8.707115 27 C 10.182796 11.159414 11.410336 10.767141 9.791416 28 C 10.424247 11.299720 11.381129 10.642135 9.749590 29 C 9.493084 10.303405 10.270045 9.458859 8.609902 30 C 8.170638 9.037064 9.070508 8.278984 7.361042 31 C 11.782933 12.611086 12.632076 11.872379 11.032873 32 H 4.727758 4.846376 5.039516 5.006929 4.811611 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489993 9.163082 8.797471 7.665738 38 H 8.994275 10.101225 10.579223 10.071969 8.995319 39 H 11.057569 12.058803 12.370293 11.770209 10.782703 40 H 9.912295 10.625184 10.452791 9.575844 8.819582 41 H 7.512293 8.309426 8.229414 7.363744 6.486490 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960200 3.745662 2.413892 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291899 6.671382 7.268037 8.717074 34 H 3.878305 4.599227 6.239535 6.582541 7.949913 35 H 6.009767 7.078485 9.169516 8.913329 9.953586 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827514 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044686 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465494 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052689 5.870760 7.065934 43 H 2.813537 3.527634 5.234278 5.434530 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857838 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773867 9.402843 34 H 8.945684 10.224714 10.606029 9.788262 8.446694 35 H 11.192919 12.221548 12.140961 11.013369 9.866776 36 H 6.234945 7.305254 7.293862 6.206356 4.909525 37 H 2.874581 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524871 8.513828 7.228510 43 H 7.754810 9.008814 9.374905 8.573770 7.248287 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991135 5.008485 3.572953 0.000000 35 H 13.349794 5.625616 7.021493 4.248786 0.000000 36 H 8.610133 6.652794 5.402064 4.511676 5.827902 37 H 6.580291 10.667145 7.293936 6.987283 10.096638 38 H 4.566941 12.445133 9.316403 8.852776 11.461463 39 H 2.665372 14.559100 11.653158 11.031331 13.182639 40 H 2.667078 13.164620 11.393570 10.307133 11.139345 41 H 4.583048 10.753896 8.960854 7.902100 9.012151 42 H 10.848029 4.578869 3.826707 4.525870 6.123331 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585880 2.201864 0.000000 39 H 8.302220 4.645081 2.446210 0.000000 40 H 6.530720 6.313259 4.945996 4.292119 0.000000 41 H 4.103815 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021408 8.426990 10.338632 8.855893 43 H 3.372203 6.053387 7.702957 9.823568 9.109523 41 42 43 41 H 0.000000 42 H 6.496440 0.000000 43 H 6.741098 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980505259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628584667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1937. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2875 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1937. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1690 218. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001059 -0.000000263 -0.000000540 2 9 -0.000001820 0.000002681 0.000000677 3 9 0.000000876 0.000000016 0.000000363 4 8 -0.000001567 0.000000077 -0.000000593 5 1 -0.000001692 0.000000643 -0.000000329 6 7 -0.000002484 -0.000000345 -0.000001135 7 7 -0.000000944 -0.000000535 -0.000000671 8 7 -0.000001291 -0.000000676 -0.000000851 9 7 0.000000640 -0.000000300 0.000000116 10 7 0.000003696 -0.000000755 0.000001074 11 6 -0.000001685 -0.000000364 -0.000000835 12 6 -0.000002131 -0.000000573 -0.000001194 13 6 -0.000000681 -0.000000861 -0.000000733 14 6 -0.000000685 -0.000000035 -0.000000330 15 6 -0.000000558 0.000000677 0.000000171 16 6 -0.000001269 0.000001379 0.000000223 17 6 -0.000001149 0.000002011 0.000000591 18 6 -0.000000334 0.000002041 0.000000930 19 6 0.000000355 0.000001430 0.000000840 20 6 0.000000183 0.000000667 0.000000438 21 6 -0.000000003 -0.000000135 -0.000000055 22 6 -0.000000088 -0.000000193 -0.000000114 23 6 -0.000000464 -0.000000355 -0.000000384 24 6 0.000000461 -0.000000354 -0.000000039 25 6 0.000001114 -0.000000462 0.000000206 26 6 0.000000928 -0.000000589 0.000000061 27 6 0.000001580 -0.000000675 0.000000281 28 6 0.000002455 -0.000000603 0.000000674 29 6 0.000002680 -0.000000479 0.000000802 30 6 0.000002002 -0.000000397 0.000000584 31 6 0.000003160 -0.000000696 0.000000885 32 1 -0.000001680 -0.000000201 -0.000000764 33 1 -0.000002555 -0.000000625 -0.000001339 34 1 -0.000001914 0.000001399 -0.000000027 35 1 -0.000000251 0.000002609 0.000001262 36 1 0.000000679 -0.000000193 0.000000168 37 1 -0.000000803 -0.000000410 -0.000000546 38 1 0.000000249 -0.000000629 -0.000000221 39 1 0.000001433 -0.000000770 0.000000167 40 1 0.000003344 -0.000000435 0.000001098 41 1 0.000002157 -0.000000301 0.000000700 42 1 -0.000000011 -0.000001070 -0.000000562 43 1 -0.000000876 -0.000001357 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 55 DE= -2.41D-11 DEPred=-3.38D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00333 0.00515 0.00615 0.00976 Eigenvalues --- 0.01169 0.01338 0.01518 0.01619 0.01840 Eigenvalues --- 0.01876 0.01891 0.01958 0.02087 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02288 Eigenvalues --- 0.02310 0.02422 0.02480 0.02499 0.02505 Eigenvalues --- 0.02685 0.03592 0.04708 0.05325 0.05520 Eigenvalues --- 0.05728 0.06406 0.06515 0.07272 0.07410 Eigenvalues --- 0.07953 0.08346 0.09154 0.11950 0.12780 Eigenvalues --- 0.14332 0.15781 0.15901 0.15957 0.15985 Eigenvalues --- 0.16004 0.16005 0.16017 0.16061 0.16108 Eigenvalues --- 0.16140 0.16640 0.19803 0.21671 0.22103 Eigenvalues --- 0.22873 0.23004 0.23117 0.23682 0.23824 Eigenvalues --- 0.23911 0.24311 0.24644 0.24923 0.25016 Eigenvalues --- 0.25125 0.25690 0.25855 0.26060 0.26447 Eigenvalues --- 0.28558 0.29106 0.32912 0.33933 0.34765 Eigenvalues --- 0.34924 0.35452 0.35533 0.35780 0.35840 Eigenvalues --- 0.35877 0.35924 0.35956 0.36153 0.36328 Eigenvalues --- 0.36434 0.36483 0.36802 0.38322 0.40819 Eigenvalues --- 0.41215 0.41488 0.42335 0.42694 0.42970 Eigenvalues --- 0.43880 0.45351 0.45832 0.46282 0.46598 Eigenvalues --- 0.46936 0.47154 0.47547 0.47761 0.50007 Eigenvalues --- 0.50259 0.52121 0.52257 0.52559 0.53507 Eigenvalues --- 0.53826 0.54935 0.55959 0.57145 0.57737 Eigenvalues --- 0.60616 0.67213 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.67877671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.88770873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 -0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 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D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00004 -0.00004 -3.08772 D80 0.05498 -0.00000 0.00000 -0.00004 -0.00004 0.05493 D81 0.06434 -0.00000 0.00000 -0.00004 -0.00004 0.06430 D82 -3.07619 -0.00000 0.00000 -0.00004 -0.00004 -3.07623 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.195284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233658 5.343577 7.762207 2 9 0 -0.195013 7.364011 1.413514 3 9 0 2.992383 10.100954 4.849068 4 8 0 2.756188 5.899028 5.089615 5 1 0 1.812946 5.707970 5.018624 6 7 0 4.877354 6.224753 1.532650 7 7 0 4.821736 8.232514 2.564228 8 7 0 4.703582 7.230624 3.463409 9 7 0 1.900898 7.716474 8.766763 10 7 0 -0.131969 9.170412 15.925516 11 6 0 4.926989 7.576965 1.426760 12 6 0 4.727076 6.045708 2.829487 13 6 0 4.438120 7.513939 4.849066 14 6 0 2.942631 7.292082 5.172724 15 6 0 2.057946 8.056950 4.146572 16 6 0 1.276796 7.345975 3.236661 17 6 0 0.554169 8.056423 2.295788 18 6 0 0.536883 9.448109 2.272044 19 6 0 1.343634 10.154681 3.147398 20 6 0 2.096032 9.442710 4.037463 21 6 0 2.588079 7.820708 6.500149 22 6 0 2.231510 7.104678 7.621023 23 6 0 1.795019 5.502430 9.373729 24 6 0 1.660199 6.847714 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082910 6.438473 12.146831 27 6 0 0.720030 6.909325 13.394824 28 6 0 0.548806 8.281883 13.593244 29 6 0 0.744187 9.176240 12.536397 30 6 0 1.106489 8.695373 11.293304 31 6 0 0.173182 8.772199 14.880765 32 1 0 5.050792 8.091610 0.488452 33 1 0 4.635406 5.108568 3.350067 34 1 0 1.258711 6.267348 3.204533 35 1 0 -0.149989 9.934335 1.585595 36 1 0 2.596419 8.894749 6.619574 37 1 0 1.645809 4.628382 9.985827 38 1 0 1.215736 5.375035 12.012089 39 1 0 0.570172 6.222230 14.214235 40 1 0 0.610978 10.236209 12.694829 41 1 0 1.259171 9.376218 10.469403 42 1 0 4.716443 8.544596 5.032576 43 1 0 5.024281 6.850041 5.480971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446481 4.551717 0.965013 0.000000 6 N 6.824440 5.200098 5.438445 4.154207 4.670084 7 N 6.485607 5.219790 3.472477 4.011137 4.631436 8 N 5.304822 5.311882 3.617602 2.865316 3.618418 9 N 2.598173 7.654237 4.714384 4.189994 4.253277 10 N 9.320970 14.624132 11.546220 11.681617 11.607389 11 C 7.237399 5.126445 4.671768 4.576500 5.108023 12 C 5.571522 5.288655 4.851071 3.002348 3.660403 13 C 4.249296 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517579 16 C 5.040412 2.343163 3.623949 2.777714 2.479094 17 C 6.329451 1.348745 4.079734 4.160374 3.809670 18 C 7.061736 2.369854 3.618941 5.045789 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694329 22 C 1.766752 6.669965 4.152148 2.852527 2.983030 23 C 1.677689 8.413722 6.561452 4.408488 4.359989 24 C 2.557174 8.555163 6.030660 4.879780 4.868265 25 C 3.983348 9.782107 7.037237 6.335983 6.299526 26 C 4.663469 10.848677 8.385535 7.272906 7.202633 27 C 6.038958 12.024801 9.401066 8.610642 8.532201 28 C 6.743394 12.236894 9.259628 9.102871 9.041415 29 C 6.300851 11.308616 8.062538 8.381100 8.347937 30 C 4.997368 10.053689 6.860060 7.001915 6.985360 31 C 8.165469 13.545678 10.504686 10.525857 10.456584 32 H 8.270154 5.376208 5.223934 5.589572 6.057049 33 H 5.028976 5.671879 5.465386 2.679983 3.333114 34 H 4.751449 2.554159 4.517371 2.435494 1.977627 35 H 8.056511 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184598 7.625523 5.178840 5.085917 38 H 4.370201 10.875479 8.763542 7.111134 7.026810 39 H 6.720706 12.874301 10.421994 9.388388 9.293450 40 H 7.134543 11.669071 8.200327 9.014009 8.992986 41 H 4.953860 9.390035 5.925997 6.578300 6.593459 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521753 14.280857 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671923 12.096172 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258943 3.189541 2.854630 4.635380 12.032417 16 C 4.138213 3.715470 3.436216 5.577527 12.896520 17 C 4.756819 4.279626 4.388953 6.618365 13.692379 18 C 5.456777 4.463519 4.868056 6.858605 13.672665 19 C 5.526203 4.016466 4.465335 6.150826 12.900640 20 C 4.936100 3.326328 3.467301 5.038278 12.098097 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838673 1.340268 8.877944 23 C 8.456066 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970932 6.994216 1.333311 6.837731 25 C 10.265731 9.271692 8.355296 2.431163 5.370377 26 C 11.274055 10.441441 9.441324 3.705030 4.818494 27 C 12.588216 11.656614 10.705370 4.844057 3.498974 28 C 12.977907 11.827915 10.999131 5.044082 2.586973 29 C 12.119274 10.814860 10.088675 4.204645 3.500544 30 C 10.751453 9.498108 8.740242 2.823603 4.818385 31 C 14.380226 13.175637 12.379701 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604491 14.048785 34 H 3.986425 4.119104 3.586371 5.783664 13.121935 35 H 6.248038 5.345275 5.864587 7.790649 14.360266 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189532 8.840612 7.659216 3.329790 7.685730 38 H 11.133199 10.508592 9.417443 4.060040 5.615701 39 H 13.393074 12.563428 11.562102 5.803322 3.480411 40 H 12.605079 11.152326 10.535753 4.841763 3.482130 41 H 10.143399 8.745955 8.096388 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749446 11.939635 43 H 4.000227 3.234138 2.078040 4.615480 11.876850 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982358 3.592223 2.540391 1.555852 0.000000 16 C 4.080810 3.709571 3.552750 2.554652 1.394138 17 C 4.484044 4.662721 4.679594 3.816507 2.384691 18 C 4.846516 5.426306 5.059813 4.341660 2.786182 19 C 4.737684 5.332204 4.409653 3.853986 2.430857 20 C 4.279146 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505278 3.566563 2.556361 3.606765 23 C 8.790179 7.191607 5.612907 4.708323 5.823905 24 C 8.970258 7.611201 5.671975 4.773423 5.745353 25 C 10.326426 9.036634 6.992265 6.141007 7.019359 26 C 11.445219 10.012348 8.103792 7.268107 8.220359 27 C 12.703496 11.332635 9.339151 8.525808 9.414735 28 C 12.949469 11.760821 9.600894 8.809953 9.569102 29 C 11.978212 10.949327 8.689272 7.912452 8.565509 30 C 10.639349 9.579435 7.350085 6.542335 7.237999 31 C 14.319131 13.168334 10.973054 10.203267 10.921850 32 H 1.077315 3.125852 4.441174 5.198653 4.726539 33 H 3.142787 1.075936 2.841079 3.309878 3.996332 34 H 4.281570 3.495618 3.790399 2.785577 2.174601 35 H 5.599833 6.360381 6.128564 5.423402 3.867577 36 H 5.842382 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919358 6.519951 5.651815 6.783939 38 H 11.431146 9.853908 8.140490 7.309867 8.352745 39 H 13.577065 12.121201 10.214496 9.408617 10.341060 40 H 12.355927 11.481618 9.144057 8.407531 8.939552 41 H 9.922681 9.027014 6.720267 5.935695 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120014 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270482 2.989619 22 C 4.493588 5.663693 6.080707 5.486727 4.280964 23 C 6.428904 7.626259 8.221022 7.785524 6.640192 24 C 6.542742 7.631287 7.995665 7.390472 6.288645 25 C 7.847273 8.848306 9.094597 8.426517 7.403393 26 C 8.958364 9.997018 10.337672 9.740019 8.707107 27 C 10.182777 11.159388 11.410311 10.767125 9.791406 28 C 10.424237 11.299707 11.381115 10.642125 9.749584 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037068 9.070511 8.278986 7.361042 31 C 11.782922 12.611072 12.632061 11.872368 11.032866 32 H 4.727755 4.846372 5.039510 5.006922 4.811606 33 H 4.037215 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285103 8.489985 9.163074 8.797466 7.665735 38 H 8.994247 10.101189 10.579189 10.071948 8.995308 39 H 11.057543 12.058769 12.370260 11.770187 10.782692 40 H 9.912302 10.625194 10.452801 9.575849 8.819582 41 H 7.512307 8.309445 8.229433 7.363756 6.486495 42 H 4.061178 5.005282 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502218 7.732785 9.810813 9.939995 11.273082 33 H 4.633602 5.291903 6.671389 7.268044 8.717080 34 H 3.878303 4.599223 6.239528 6.582533 7.949904 35 H 6.009765 7.078481 9.169507 8.913319 9.953574 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704209 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902569 4.610848 3.394545 41 H 4.465488 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052693 5.870766 7.065940 43 H 2.813538 3.527638 5.234286 5.434539 6.756276 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840415 11.518111 33 H 9.579767 10.930235 11.475753 10.773867 9.402842 34 H 8.945663 10.224694 10.606019 9.788262 8.446697 35 H 11.192890 12.221518 12.140945 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291630 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261413 9.411303 9.524876 8.513820 7.228500 43 H 7.754836 9.008838 9.374915 8.573765 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895372 4.154506 0.000000 34 H 11.991124 5.008483 3.572957 0.000000 35 H 13.349777 5.625609 7.021495 4.248786 0.000000 36 H 8.610132 6.652791 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293941 6.987275 10.096629 38 H 4.566940 12.445146 9.316425 8.852747 11.461422 39 H 2.665372 14.559109 11.653177 11.031304 13.182598 40 H 2.667078 13.164608 11.393564 10.307141 11.139357 41 H 4.583047 10.753883 8.960845 7.902115 9.012173 42 H 10.848035 4.578870 3.826707 4.525871 6.123333 43 H 10.750999 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201861 0.000000 39 H 8.302224 4.645082 2.446209 0.000000 40 H 6.530714 6.313264 4.945996 4.292119 0.000000 41 H 4.103807 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021412 8.427020 10.338656 8.855876 43 H 3.372204 6.053393 7.702997 9.823601 9.109508 41 42 43 41 H 0.000000 42 H 6.496416 0.000000 43 H 6.741074 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982580563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630659939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2767 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2997 2893. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001075 -0.000000184 -0.000000565 2 9 -0.000001819 0.000002670 0.000000649 3 9 0.000000796 -0.000000078 0.000000276 4 8 -0.000001506 0.000000056 -0.000000567 5 1 -0.000001718 0.000000662 -0.000000319 6 7 -0.000002353 -0.000000313 -0.000001218 7 7 -0.000000996 -0.000000553 -0.000000653 8 7 -0.000001206 -0.000000757 -0.000000938 9 7 0.000000662 -0.000000244 0.000000077 10 7 0.000003723 -0.000000759 0.000001063 11 6 -0.000001721 -0.000000351 -0.000000876 12 6 -0.000002276 -0.000000510 -0.000001026 13 6 -0.000000691 -0.000000854 -0.000000639 14 6 -0.000000775 -0.000000063 -0.000000251 15 6 -0.000000546 0.000000707 0.000000146 16 6 -0.000001283 0.000001390 0.000000175 17 6 -0.000001135 0.000002101 0.000000633 18 6 -0.000000323 0.000002002 0.000000937 19 6 0.000000340 0.000001288 0.000000854 20 6 0.000000301 0.000000820 0.000000511 21 6 0.000000050 -0.000000189 -0.000000190 22 6 -0.000000041 -0.000000255 -0.000000109 23 6 -0.000000472 -0.000000382 -0.000000399 24 6 0.000000384 -0.000000377 0.000000058 25 6 0.000001147 -0.000000418 0.000000189 26 6 0.000000929 -0.000000589 0.000000068 27 6 0.000001602 -0.000000622 0.000000289 28 6 0.000002486 -0.000000642 0.000000612 29 6 0.000002644 -0.000000490 0.000000841 30 6 0.000002002 -0.000000428 0.000000569 31 6 0.000003109 -0.000000676 0.000000918 32 1 -0.000001667 -0.000000205 -0.000000782 33 1 -0.000002574 -0.000000635 -0.000001338 34 1 -0.000001936 0.000001399 -0.000000040 35 1 -0.000000263 0.000002625 0.000001257 36 1 0.000000677 -0.000000163 0.000000191 37 1 -0.000000805 -0.000000427 -0.000000516 38 1 0.000000275 -0.000000651 -0.000000240 39 1 0.000001442 -0.000000775 0.000000176 40 1 0.000003335 -0.000000437 0.000001095 41 1 0.000002140 -0.000000293 0.000000691 42 1 -0.000000008 -0.000001048 -0.000000561 43 1 -0.000000857 -0.000001355 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 DE= -2.73D-12 DEPred=-4.20D-12 R= 6.50D-01 Trust test= 6.50D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00342 0.00521 0.00616 0.00972 Eigenvalues --- 0.01170 0.01340 0.01517 0.01620 0.01840 Eigenvalues --- 0.01877 0.01880 0.01968 0.02082 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02289 Eigenvalues --- 0.02302 0.02416 0.02481 0.02495 0.02505 Eigenvalues --- 0.02687 0.03591 0.04704 0.05339 0.05518 Eigenvalues --- 0.05742 0.06416 0.06539 0.07286 0.07408 Eigenvalues --- 0.07954 0.08344 0.09148 0.11936 0.12774 Eigenvalues --- 0.14284 0.15781 0.15904 0.15959 0.15983 Eigenvalues --- 0.16005 0.16005 0.16017 0.16061 0.16105 Eigenvalues --- 0.16140 0.16645 0.19830 0.21622 0.22093 Eigenvalues --- 0.22866 0.23005 0.23120 0.23693 0.23825 Eigenvalues --- 0.23918 0.24313 0.24651 0.24918 0.25011 Eigenvalues --- 0.25137 0.25681 0.25855 0.26066 0.26452 Eigenvalues --- 0.28557 0.29126 0.32911 0.33898 0.34758 Eigenvalues --- 0.34928 0.35463 0.35532 0.35780 0.35841 Eigenvalues --- 0.35877 0.35924 0.35956 0.36155 0.36329 Eigenvalues --- 0.36436 0.36486 0.36810 0.38366 0.40823 Eigenvalues --- 0.41205 0.41504 0.42360 0.42701 0.42970 Eigenvalues --- 0.43867 0.45339 0.45855 0.46288 0.46587 Eigenvalues --- 0.46935 0.47156 0.47560 0.47746 0.50013 Eigenvalues --- 0.50274 0.52114 0.52273 0.52560 0.53495 Eigenvalues --- 0.53843 0.54926 0.55996 0.57161 0.57774 Eigenvalues --- 0.60632 0.67225 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.27501216D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.64539468D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 -0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00000 0.00000 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08772 0.00000 0.00000 0.00005 0.00005 -3.08768 D80 0.05493 0.00000 0.00000 0.00005 0.00005 0.05498 D81 0.06430 0.00000 0.00000 0.00005 0.00005 0.06435 D82 -3.07623 0.00000 0.00000 0.00005 0.00005 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.126531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233638 5.343577 7.762203 2 9 0 -0.195004 7.364033 1.413498 3 9 0 2.992391 10.100953 4.849071 4 8 0 2.756172 5.899028 5.089612 5 1 0 1.812928 5.707976 5.018618 6 7 0 4.877356 6.224741 1.532656 7 7 0 4.821746 8.232503 2.564235 8 7 0 4.703580 7.230613 3.463415 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131952 9.170408 15.925524 11 6 0 4.927001 7.576953 1.426767 12 6 0 4.727069 6.045698 2.829493 13 6 0 4.438114 7.513930 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057947 8.056955 4.146568 16 6 0 1.276797 7.345986 3.236652 17 6 0 0.554177 8.056439 2.295777 18 6 0 0.536899 9.448125 2.272035 19 6 0 1.343650 10.154691 3.147393 20 6 0 2.096040 9.442715 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231498 7.104678 7.621021 23 6 0 1.795003 5.502431 9.373726 24 6 0 1.660191 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082960 6.438476 12.146844 27 6 0 0.720086 6.909327 13.394839 28 6 0 0.548813 8.281881 13.593248 29 6 0 0.744140 9.176234 12.536389 30 6 0 1.106439 8.695369 11.293293 31 6 0 0.173194 8.772196 14.880771 32 1 0 5.050813 8.091598 0.488460 33 1 0 4.635388 5.108558 3.350072 34 1 0 1.258706 6.267359 3.204522 35 1 0 -0.149966 9.934356 1.585584 36 1 0 2.596415 8.894749 6.619574 37 1 0 1.645787 4.628383 9.985824 38 1 0 1.215828 5.375042 12.012111 39 1 0 0.570270 6.222235 14.214260 40 1 0 0.610894 10.236200 12.694813 41 1 0 1.259081 9.376211 10.469383 42 1 0 4.716441 8.544585 5.032582 43 1 0 5.024269 6.850029 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446483 4.551717 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472481 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320968 14.624153 11.546222 11.681617 11.607393 11 C 7.237398 5.126446 4.671772 4.576501 5.108025 12 C 5.571517 5.288653 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844126 2.389711 2.694329 22 C 1.766752 6.669972 4.152148 2.852526 2.983031 23 C 1.677689 8.413734 6.561451 4.408488 4.359992 24 C 2.557174 8.555175 6.030659 4.879780 4.868268 25 C 3.983347 9.782122 7.037237 6.335983 6.299529 26 C 4.663468 10.848712 8.385532 7.272906 7.202644 27 C 6.038957 12.024836 9.401064 8.610642 8.532211 28 C 6.743393 12.236912 9.259629 9.102871 9.041419 29 C 6.300850 11.308614 8.062542 8.381100 8.347933 30 C 4.997368 10.053684 6.860064 7.001914 6.985355 31 C 8.165468 13.545698 10.504688 10.525857 10.456587 32 H 8.270153 5.376210 5.223939 5.589574 6.057053 33 H 5.028970 5.671875 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056516 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178625 3.367588 3.651360 37 H 2.408643 9.184610 7.625523 5.178840 5.085920 38 H 4.370199 10.875529 8.763535 7.111133 7.026828 39 H 6.720705 12.874349 10.421991 9.388388 9.293465 40 H 7.134543 11.669056 8.200334 9.014009 8.992978 41 H 4.953860 9.390010 5.926004 6.578299 6.593446 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906534 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032424 16 C 4.138214 3.715471 3.436215 5.577533 12.896533 17 C 4.756820 4.279627 4.388953 6.618373 13.692396 18 C 5.456780 4.463522 4.868056 6.858613 13.672682 19 C 5.526206 4.016470 4.465336 6.150831 12.900652 20 C 4.936103 3.326331 3.467302 5.038282 12.098105 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456063 7.936223 6.810155 2.298175 7.751985 24 C 8.845825 7.970930 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274045 10.441429 9.441309 3.705029 4.818494 27 C 12.588206 11.656603 10.705356 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119278 10.814867 10.088680 4.204647 3.500544 30 C 10.751458 9.498116 8.740248 2.823605 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986424 4.119103 3.586369 5.783671 13.121948 35 H 6.248041 5.345277 5.864588 7.790657 14.360286 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133182 10.508572 9.417418 4.060037 5.615702 39 H 13.393061 12.563412 11.562083 5.803321 3.480411 40 H 12.605088 11.152340 10.535765 4.841765 3.482130 41 H 10.143410 8.745972 8.096404 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615473 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484046 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426306 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498566 1.472145 2.424084 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612902 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019365 26 C 11.445210 10.012334 8.103774 7.268105 8.220370 27 C 12.703488 11.332622 9.339135 8.525806 9.414746 28 C 12.949468 11.760815 9.600888 8.809953 9.569109 29 C 11.978218 10.949329 8.689278 7.912454 8.565510 30 C 10.639356 9.579439 7.350093 6.542337 7.237999 31 C 14.319131 13.168329 10.973048 10.203268 10.921858 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919353 6.519946 5.651815 6.783944 38 H 11.431129 9.853886 8.140461 7.309862 8.352759 39 H 13.577052 12.121183 10.214473 9.408614 10.341074 40 H 12.355939 11.481627 9.144071 8.407534 8.939550 41 H 9.922695 9.027026 6.720287 5.935699 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676433 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080712 5.486730 4.280966 23 C 6.428912 7.626268 8.221030 7.785529 6.640195 24 C 6.542751 7.631297 7.995674 7.390478 6.288649 25 C 7.847283 8.848318 9.094608 8.426526 7.403398 26 C 8.958385 9.997046 10.337699 9.740037 8.707116 27 C 10.182798 11.159417 11.410338 10.767143 9.791416 28 C 10.424248 11.299722 11.381130 10.642136 9.749591 29 C 9.493084 10.303405 10.270045 9.458860 8.609902 30 C 8.170638 9.037064 9.070508 8.278984 7.361042 31 C 11.782934 12.611088 12.632077 11.872380 11.032874 32 H 4.727758 4.846376 5.039516 5.006929 4.811612 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285111 8.489994 9.163082 8.797471 7.665738 38 H 8.994277 10.101228 10.579226 10.071971 8.995320 39 H 11.057571 12.058806 12.370296 11.770211 10.782704 40 H 9.912294 10.625183 10.452791 9.575844 8.819582 41 H 7.512292 8.309424 8.229413 7.363744 6.486490 42 H 4.061177 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619845 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960200 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671382 7.268037 8.717073 34 H 3.878305 4.599228 6.239536 6.582541 7.949913 35 H 6.009767 7.078486 9.169517 8.913330 9.953588 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933580 38 H 6.184340 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856325 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465494 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065934 43 H 2.813536 3.527633 5.234277 5.434529 6.756265 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664830 13.857838 12.840423 11.518118 33 H 9.579751 10.930220 11.475746 10.773867 9.402843 34 H 8.945685 10.224715 10.606030 9.788262 8.446694 35 H 11.192922 12.221551 12.140963 11.013369 9.866776 36 H 6.234945 7.305254 7.293862 6.206356 4.909525 37 H 2.874581 4.204880 5.250230 5.291625 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261392 9.411285 9.524870 8.513828 7.228510 43 H 7.754808 9.008812 9.374904 8.573771 7.248288 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991136 5.008484 3.572953 0.000000 35 H 13.349796 5.625615 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580290 10.667145 7.293935 6.987284 10.096639 38 H 4.566941 12.445132 9.316401 8.852779 11.461466 39 H 2.665372 14.559099 11.653156 11.031333 13.182642 40 H 2.667078 13.164621 11.393570 10.307132 11.139344 41 H 4.583048 10.753897 8.960854 7.902099 9.012149 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750988 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585880 2.201864 0.000000 39 H 8.302220 4.645081 2.446210 0.000000 40 H 6.530721 6.313259 4.945996 4.292119 0.000000 41 H 4.103816 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021408 8.426988 10.338630 8.855894 43 H 3.372203 6.053386 7.702954 9.823566 9.109525 41 42 43 41 H 0.000000 42 H 6.496442 0.000000 43 H 6.741100 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980369259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628448667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2686 2459. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2484 1704. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001059 -0.000000262 -0.000000534 2 9 -0.000001821 0.000002681 0.000000675 3 9 0.000000883 0.000000022 0.000000370 4 8 -0.000001567 0.000000083 -0.000000594 5 1 -0.000001694 0.000000640 -0.000000328 6 7 -0.000002485 -0.000000349 -0.000001143 7 7 -0.000000944 -0.000000541 -0.000000664 8 7 -0.000001296 -0.000000672 -0.000000856 9 7 0.000000639 -0.000000294 0.000000116 10 7 0.000003696 -0.000000755 0.000001071 11 6 -0.000001684 -0.000000364 -0.000000830 12 6 -0.000002127 -0.000000564 -0.000001188 13 6 -0.000000681 -0.000000861 -0.000000735 14 6 -0.000000682 -0.000000034 -0.000000336 15 6 -0.000000557 0.000000668 0.000000174 16 6 -0.000001262 0.000001382 0.000000229 17 6 -0.000001149 0.000002010 0.000000593 18 6 -0.000000337 0.000002037 0.000000928 19 6 0.000000352 0.000001449 0.000000834 20 6 0.000000179 0.000000649 0.000000438 21 6 -0.000000003 -0.000000130 -0.000000056 22 6 -0.000000089 -0.000000198 -0.000000116 23 6 -0.000000459 -0.000000359 -0.000000394 24 6 0.000000464 -0.000000357 -0.000000035 25 6 0.000001112 -0.000000460 0.000000205 26 6 0.000000926 -0.000000590 0.000000064 27 6 0.000001577 -0.000000671 0.000000281 28 6 0.000002455 -0.000000604 0.000000676 29 6 0.000002682 -0.000000481 0.000000805 30 6 0.000002003 -0.000000395 0.000000584 31 6 0.000003162 -0.000000698 0.000000885 32 1 -0.000001681 -0.000000201 -0.000000765 33 1 -0.000002555 -0.000000626 -0.000001339 34 1 -0.000001915 0.000001401 -0.000000028 35 1 -0.000000251 0.000002609 0.000001262 36 1 0.000000678 -0.000000194 0.000000168 37 1 -0.000000804 -0.000000410 -0.000000547 38 1 0.000000247 -0.000000629 -0.000000220 39 1 0.000001432 -0.000000770 0.000000166 40 1 0.000003345 -0.000000435 0.000001098 41 1 0.000002158 -0.000000300 0.000000700 42 1 -0.000000010 -0.000001071 -0.000000561 43 1 -0.000000876 -0.000001357 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 57 DE= 2.96D-11 DEPred=-5.13D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00332 0.00514 0.00615 0.00975 Eigenvalues --- 0.01169 0.01337 0.01518 0.01619 0.01840 Eigenvalues --- 0.01876 0.01892 0.01959 0.02088 0.02119 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02288 Eigenvalues --- 0.02313 0.02427 0.02480 0.02500 0.02505 Eigenvalues --- 0.02689 0.03594 0.04711 0.05323 0.05521 Eigenvalues --- 0.05725 0.06408 0.06515 0.07273 0.07412 Eigenvalues --- 0.07953 0.08346 0.09153 0.11948 0.12780 Eigenvalues --- 0.14329 0.15781 0.15899 0.15955 0.15985 Eigenvalues --- 0.16004 0.16005 0.16017 0.16061 0.16108 Eigenvalues --- 0.16141 0.16648 0.19806 0.21657 0.22102 Eigenvalues --- 0.22873 0.23004 0.23123 0.23679 0.23824 Eigenvalues --- 0.23913 0.24309 0.24650 0.24924 0.25013 Eigenvalues --- 0.25129 0.25695 0.25855 0.26081 0.26469 Eigenvalues --- 0.28566 0.29143 0.32919 0.33936 0.34771 Eigenvalues --- 0.34926 0.35450 0.35533 0.35779 0.35840 Eigenvalues --- 0.35877 0.35924 0.35956 0.36155 0.36328 Eigenvalues --- 0.36438 0.36489 0.36808 0.38314 0.40830 Eigenvalues --- 0.41211 0.41479 0.42349 0.42707 0.42971 Eigenvalues --- 0.43875 0.45329 0.45833 0.46283 0.46572 Eigenvalues --- 0.46931 0.47157 0.47552 0.47727 0.50024 Eigenvalues --- 0.50276 0.52125 0.52257 0.52560 0.53505 Eigenvalues --- 0.53821 0.54939 0.55965 0.57194 0.57744 Eigenvalues --- 0.60637 0.67190 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.27177048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95313407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04064 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03147 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 -0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 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D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00005 -0.00005 -3.08773 D80 0.05498 -0.00000 0.00000 -0.00005 -0.00005 0.05493 D81 0.06435 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.947028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233660 5.343577 7.762207 2 9 0 -0.195014 7.364009 1.413516 3 9 0 2.992382 10.100954 4.849068 4 8 0 2.756190 5.899028 5.089615 5 1 0 1.812948 5.707970 5.018625 6 7 0 4.877353 6.224754 1.532649 7 7 0 4.821735 8.232515 2.564227 8 7 0 4.703582 7.230625 3.463408 9 7 0 1.900899 7.716474 8.766763 10 7 0 -0.131971 9.170412 15.925515 11 6 0 4.926988 7.576966 1.426759 12 6 0 4.727077 6.045709 2.829486 13 6 0 4.438121 7.513940 4.849065 14 6 0 2.942632 7.292082 5.172724 15 6 0 2.057946 8.056949 4.146573 16 6 0 1.276796 7.345974 3.236662 17 6 0 0.554168 8.056421 2.295789 18 6 0 0.536882 9.448107 2.272045 19 6 0 1.343633 10.154680 3.147398 20 6 0 2.096031 9.442709 4.037463 21 6 0 2.588080 7.820708 6.500149 22 6 0 2.231511 7.104678 7.621023 23 6 0 1.795020 5.502430 9.373729 24 6 0 1.660200 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082905 6.438472 12.146830 27 6 0 0.720025 6.909325 13.394823 28 6 0 0.548805 8.281884 13.593244 29 6 0 0.744191 9.176241 12.536398 30 6 0 1.106494 8.695373 11.293305 31 6 0 0.173181 8.772199 14.880764 32 1 0 5.050789 8.091611 0.488451 33 1 0 4.635408 5.108569 3.350066 34 1 0 1.258712 6.267347 3.204534 35 1 0 -0.149991 9.934333 1.585596 36 1 0 2.596420 8.894749 6.619574 37 1 0 1.645811 4.628381 9.985827 38 1 0 1.215727 5.375034 12.012087 39 1 0 0.570162 6.222229 14.214233 40 1 0 0.610986 10.236210 12.694831 41 1 0 1.259180 9.376218 10.469405 42 1 0 4.716443 8.544597 5.032575 43 1 0 5.024283 6.850042 5.480970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091297 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824440 5.200097 5.438444 4.154207 4.670083 7 N 6.485607 5.219790 3.472476 4.011137 4.631436 8 N 5.304823 5.311882 3.617602 2.865316 3.618418 9 N 2.598173 7.654236 4.714384 4.189994 4.253277 10 N 9.320970 14.624130 11.546219 11.681617 11.607389 11 C 7.237399 5.126444 4.671767 4.576500 5.108022 12 C 5.571522 5.288655 4.851071 3.002348 3.660402 13 C 4.249297 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777714 2.479094 17 C 6.329451 1.348745 4.079734 4.160374 3.809670 18 C 7.061735 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669965 4.152148 2.852527 2.983030 23 C 1.677689 8.413721 6.561452 4.408489 4.359989 24 C 2.557174 8.555162 6.030660 4.879780 4.868265 25 C 3.983348 9.782106 7.037237 6.335983 6.299526 26 C 4.663469 10.848673 8.385535 7.272906 7.202632 27 C 6.038958 12.024797 9.401066 8.610642 8.532200 28 C 6.743395 12.236892 9.259628 9.102871 9.041415 29 C 6.300851 11.308616 8.062537 8.381100 8.347938 30 C 4.997368 10.053690 6.860060 7.001915 6.985361 31 C 8.165469 13.545676 10.504686 10.525857 10.456584 32 H 8.270154 5.376207 5.223933 5.589572 6.057048 33 H 5.028977 5.671879 5.465386 2.679984 3.333114 34 H 4.751449 2.554159 4.517371 2.435494 1.977627 35 H 8.056510 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184597 7.625523 5.178840 5.085917 38 H 4.370201 10.875474 8.763542 7.111134 7.026809 39 H 6.720706 12.874296 10.421995 9.388388 9.293449 40 H 7.134543 11.669072 8.200326 9.014009 8.992987 41 H 4.953860 9.390037 5.925996 6.578300 6.593460 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906540 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521754 14.280857 13.507386 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671924 12.096172 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258943 3.189540 2.854630 4.635380 12.032416 16 C 4.138213 3.715470 3.436216 5.577526 12.896519 17 C 4.756818 4.279626 4.388953 6.618365 13.692377 18 C 5.456776 4.463519 4.868055 6.858604 13.672663 19 C 5.526202 4.016466 4.465335 6.150826 12.900638 20 C 4.936100 3.326327 3.467301 5.038278 12.098096 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810160 2.298174 7.751986 24 C 8.845828 7.970933 6.994217 1.333311 6.837731 25 C 10.265731 9.271692 8.355296 2.431163 5.370377 26 C 11.274056 10.441442 9.441325 3.705030 4.818494 27 C 12.588216 11.656615 10.705371 4.844057 3.498974 28 C 12.977907 11.827915 10.999131 5.044082 2.586973 29 C 12.119274 10.814859 10.088674 4.204645 3.500544 30 C 10.751453 9.498108 8.740241 2.823603 4.818385 31 C 14.380226 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604492 14.048786 34 H 3.986425 4.119103 3.586371 5.783664 13.121934 35 H 6.248037 5.345274 5.864587 7.790648 14.360264 36 H 6.181289 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840612 7.659216 3.329790 7.685730 38 H 11.133201 10.508594 9.417445 4.060040 5.615701 39 H 13.393076 12.563429 11.562104 5.803323 3.480411 40 H 12.605078 11.152324 10.535751 4.841763 3.482130 41 H 10.143398 8.745953 8.096386 2.462833 5.634429 42 H 4.202029 2.490225 2.046698 4.749446 11.939636 43 H 4.000227 3.234138 2.078040 4.615481 11.876851 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982357 3.592223 2.540391 1.555852 0.000000 16 C 4.080809 3.709571 3.552750 2.554652 1.394138 17 C 4.484043 4.662721 4.679594 3.816507 2.384691 18 C 4.846515 5.426305 5.059813 4.341660 2.786182 19 C 4.737682 5.332204 4.409653 3.853986 2.430857 20 C 4.279145 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566563 2.556361 3.606765 23 C 8.790179 7.191608 5.612908 4.708323 5.823904 24 C 8.970258 7.611201 5.671976 4.773423 5.745352 25 C 10.326427 9.036635 6.992266 6.141007 7.019359 26 C 11.445220 10.012350 8.103794 7.268107 8.220358 27 C 12.703497 11.332636 9.339153 8.525808 9.414734 28 C 12.949469 11.760821 9.600894 8.809953 9.569101 29 C 11.978211 10.949326 8.689272 7.912452 8.565509 30 C 10.639348 9.579435 7.350085 6.542334 7.237999 31 C 14.319131 13.168334 10.973054 10.203267 10.921850 32 H 1.077315 3.125852 4.441174 5.198652 4.726538 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281569 3.495618 3.790399 2.785577 2.174601 35 H 5.599832 6.360381 6.128564 5.423402 3.867577 36 H 5.842382 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919358 6.519951 5.651815 6.783939 38 H 11.431148 9.853911 8.140493 7.309868 8.352744 39 H 13.577066 12.121203 10.214499 9.408617 10.341058 40 H 12.355926 11.481617 9.144056 8.407530 8.939552 41 H 9.922680 9.027013 6.720265 5.935695 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676431 4.973199 4.270482 2.989619 22 C 4.493588 5.663693 6.080707 5.486726 4.280964 23 C 6.428904 7.626258 8.221021 7.785523 6.640191 24 C 6.542741 7.631286 7.995664 7.390471 6.288645 25 C 7.847272 8.848305 9.094595 8.426517 7.403393 26 C 8.958362 9.997015 10.337669 9.740018 8.707106 27 C 10.182774 11.159386 11.410308 10.767123 9.791405 28 C 10.424236 11.299705 11.381114 10.642124 9.749583 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037068 9.070512 8.278986 7.361042 31 C 11.782920 12.611070 12.632060 11.872367 11.032866 32 H 4.727754 4.846371 5.039509 5.006921 4.811605 33 H 4.037216 5.143720 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842407 3.900373 2.686624 37 H 7.285102 8.489984 9.163073 8.797465 7.665735 38 H 8.994244 10.101185 10.579186 10.071946 8.995307 39 H 11.057540 12.058765 12.370256 11.770185 10.782690 40 H 9.912302 10.625196 10.452802 9.575850 8.819582 41 H 7.512309 8.309447 8.229435 7.363757 6.486495 42 H 4.061179 5.005282 5.089753 4.185942 2.943367 43 H 4.396194 5.619844 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502218 7.732784 9.810813 9.939995 11.273082 33 H 4.633602 5.291903 6.671390 7.268044 8.717081 34 H 3.878303 4.599222 6.239527 6.582532 7.949903 35 H 6.009765 7.078480 9.169506 8.913318 9.953573 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704209 2.736299 2.159442 39 H 8.132294 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902569 4.610848 3.394545 41 H 4.465488 3.770756 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052694 5.870766 7.065940 43 H 2.813538 3.527639 5.234287 5.434540 6.756277 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425569 13.664837 13.857838 12.840414 11.518110 33 H 9.579768 10.930237 11.475754 10.773867 9.402842 34 H 8.945661 10.224691 10.606018 9.788262 8.446697 35 H 11.192887 12.221515 12.140943 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291630 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261415 9.411305 9.524877 8.513819 7.228499 43 H 7.754839 9.008841 9.374916 8.573765 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895373 4.154506 0.000000 34 H 11.991123 5.008482 3.572958 0.000000 35 H 13.349775 5.625607 7.021495 4.248786 0.000000 36 H 8.610132 6.652791 5.402065 4.511674 5.827901 37 H 6.580295 10.667145 7.293942 6.987274 10.096628 38 H 4.566940 12.445147 9.316428 8.852744 11.461418 39 H 2.665372 14.559110 11.653179 11.031301 13.182594 40 H 2.667078 13.164607 11.393564 10.307141 11.139359 41 H 4.583047 10.753881 8.960844 7.902116 9.012176 42 H 10.848035 4.578870 3.826707 4.525871 6.123333 43 H 10.751000 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585887 2.201861 0.000000 39 H 8.302224 4.645082 2.446209 0.000000 40 H 6.530713 6.313264 4.945996 4.292119 0.000000 41 H 4.103806 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021412 8.427024 10.338659 8.855874 43 H 3.372204 6.053394 7.703002 9.823605 9.109506 41 42 43 41 H 0.000000 42 H 6.496413 0.000000 43 H 6.741071 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982930137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0631009504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000049 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3222 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001079 -0.000000169 -0.000000567 2 9 -0.000001819 0.000002667 0.000000642 3 9 0.000000779 -0.000000100 0.000000260 4 8 -0.000001493 0.000000050 -0.000000567 5 1 -0.000001725 0.000000665 -0.000000314 6 7 -0.000002324 -0.000000307 -0.000001237 7 7 -0.000001008 -0.000000554 -0.000000648 8 7 -0.000001191 -0.000000774 -0.000000967 9 7 0.000000665 -0.000000233 0.000000072 10 7 0.000003729 -0.000000760 0.000001059 11 6 -0.000001729 -0.000000347 -0.000000881 12 6 -0.000002305 -0.000000497 -0.000000986 13 6 -0.000000696 -0.000000853 -0.000000616 14 6 -0.000000793 -0.000000067 -0.000000238 15 6 -0.000000537 0.000000710 0.000000149 16 6 -0.000001285 0.000001393 0.000000164 17 6 -0.000001134 0.000002119 0.000000641 18 6 -0.000000322 0.000001991 0.000000937 19 6 0.000000338 0.000001267 0.000000858 20 6 0.000000329 0.000000850 0.000000528 21 6 0.000000061 -0.000000195 -0.000000223 22 6 -0.000000034 -0.000000273 -0.000000103 23 6 -0.000000470 -0.000000384 -0.000000409 24 6 0.000000371 -0.000000385 0.000000085 25 6 0.000001152 -0.000000408 0.000000181 26 6 0.000000930 -0.000000588 0.000000065 27 6 0.000001604 -0.000000616 0.000000289 28 6 0.000002494 -0.000000652 0.000000596 29 6 0.000002640 -0.000000489 0.000000845 30 6 0.000002003 -0.000000439 0.000000563 31 6 0.000003096 -0.000000669 0.000000936 32 1 -0.000001664 -0.000000206 -0.000000786 33 1 -0.000002579 -0.000000637 -0.000001338 34 1 -0.000001941 0.000001398 -0.000000042 35 1 -0.000000268 0.000002629 0.000001255 36 1 0.000000675 -0.000000155 0.000000196 37 1 -0.000000805 -0.000000429 -0.000000513 38 1 0.000000278 -0.000000654 -0.000000242 39 1 0.000001443 -0.000000776 0.000000179 40 1 0.000003334 -0.000000436 0.000001096 41 1 0.000002138 -0.000000290 0.000000691 42 1 -0.000000007 -0.000001042 -0.000000562 43 1 -0.000000851 -0.000001355 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 58 DE= 2.27D-12 DEPred=-5.95D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00344 0.00521 0.00616 0.00969 Eigenvalues --- 0.01170 0.01339 0.01517 0.01620 0.01840 Eigenvalues --- 0.01876 0.01880 0.01971 0.02082 0.02119 Eigenvalues --- 0.02124 0.02149 0.02183 0.02189 0.02222 Eigenvalues --- 0.02225 0.02233 0.02254 0.02258 0.02290 Eigenvalues --- 0.02303 0.02419 0.02481 0.02495 0.02506 Eigenvalues --- 0.02690 0.03592 0.04705 0.05340 0.05518 Eigenvalues --- 0.05740 0.06420 0.06543 0.07288 0.07409 Eigenvalues --- 0.07954 0.08344 0.09146 0.11934 0.12773 Eigenvalues --- 0.14269 0.15781 0.15902 0.15958 0.15982 Eigenvalues --- 0.16005 0.16005 0.16016 0.16061 0.16105 Eigenvalues --- 0.16141 0.16653 0.19837 0.21597 0.22091 Eigenvalues --- 0.22863 0.23004 0.23123 0.23694 0.23825 Eigenvalues --- 0.23919 0.24311 0.24658 0.24918 0.25007 Eigenvalues --- 0.25143 0.25683 0.25856 0.26085 0.26473 Eigenvalues --- 0.28564 0.29162 0.32916 0.33894 0.34760 Eigenvalues --- 0.34930 0.35463 0.35532 0.35779 0.35841 Eigenvalues --- 0.35877 0.35923 0.35956 0.36157 0.36330 Eigenvalues --- 0.36439 0.36493 0.36818 0.38360 0.40832 Eigenvalues --- 0.41194 0.41504 0.42373 0.42715 0.42970 Eigenvalues --- 0.43855 0.45316 0.45857 0.46290 0.46560 Eigenvalues --- 0.46932 0.47160 0.47566 0.47716 0.50030 Eigenvalues --- 0.50292 0.52111 0.52280 0.52561 0.53493 Eigenvalues --- 0.53844 0.54920 0.56011 0.57209 0.57788 Eigenvalues --- 0.60654 0.67200 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.13974594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67752615D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10454 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08773 0.00000 0.00000 0.00006 0.00006 -3.08767 D80 0.05493 0.00000 0.00000 0.00005 0.00005 0.05498 D81 0.06430 0.00000 0.00000 0.00006 0.00006 0.06435 D82 -3.07623 0.00000 0.00000 0.00006 0.00006 -3.07618 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.565976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233636 5.343577 7.762203 2 9 0 -0.195002 7.364035 1.413496 3 9 0 2.992392 10.100953 4.849071 4 8 0 2.756170 5.899028 5.089612 5 1 0 1.812927 5.707977 5.018618 6 7 0 4.877356 6.224740 1.532657 7 7 0 4.821747 8.232502 2.564235 8 7 0 4.703580 7.230612 3.463415 9 7 0 1.900890 7.716475 8.766762 10 7 0 -0.131951 9.170407 15.925524 11 6 0 4.927002 7.576952 1.426768 12 6 0 4.727068 6.045696 2.829493 13 6 0 4.438114 7.513929 4.849071 14 6 0 2.942621 7.292081 5.172722 15 6 0 2.057947 8.056956 4.146568 16 6 0 1.276797 7.345987 3.236651 17 6 0 0.554179 8.056441 2.295776 18 6 0 0.536901 9.448127 2.272034 19 6 0 1.343652 10.154692 3.147393 20 6 0 2.096041 9.442715 4.037461 21 6 0 2.588069 7.820707 6.500148 22 6 0 2.231497 7.104678 7.621021 23 6 0 1.795002 5.502431 9.373726 24 6 0 1.660190 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082966 6.438476 12.146845 27 6 0 0.720092 6.909327 13.394841 28 6 0 0.548813 8.281881 13.593249 29 6 0 0.744135 9.176234 12.536388 30 6 0 1.106433 8.695368 11.293292 31 6 0 0.173195 8.772195 14.880772 32 1 0 5.050814 8.091596 0.488461 33 1 0 4.635387 5.108557 3.350072 34 1 0 1.258705 6.267361 3.204521 35 1 0 -0.149964 9.934359 1.585582 36 1 0 2.596415 8.894749 6.619574 37 1 0 1.645785 4.628383 9.985824 38 1 0 1.215838 5.375043 12.012113 39 1 0 0.570280 6.222235 14.214263 40 1 0 0.610885 10.236199 12.694811 41 1 0 1.259071 9.376210 10.469381 42 1 0 4.716441 8.544584 5.032582 43 1 0 5.024268 6.850028 5.480979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446483 4.551717 0.965013 0.000000 6 N 6.824437 5.200097 5.438448 4.154208 4.670085 7 N 6.485605 5.219790 3.472481 4.011138 4.631438 8 N 5.304819 5.311881 3.617605 2.865316 3.618418 9 N 2.598173 7.654247 4.714384 4.189994 4.253280 10 N 9.320968 14.624155 11.546222 11.681617 11.607394 11 C 7.237397 5.126445 4.671772 4.576501 5.108025 12 C 5.571517 5.288652 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329458 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847162 20 C 5.540359 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694329 22 C 1.766752 6.669972 4.152148 2.852526 2.983032 23 C 1.677689 8.413735 6.561451 4.408488 4.359993 24 C 2.557174 8.555177 6.030659 4.879780 4.868269 25 C 3.983347 9.782124 7.037237 6.335983 6.299530 26 C 4.663468 10.848716 8.385532 7.272906 7.202645 27 C 6.038957 12.024840 9.401064 8.610642 8.532212 28 C 6.743393 12.236914 9.259629 9.102870 9.041419 29 C 6.300850 11.308614 8.062543 8.381100 8.347933 30 C 4.997368 10.053683 6.860065 7.001914 6.985355 31 C 8.165468 13.545700 10.504688 10.525857 10.456588 32 H 8.270153 5.376210 5.223939 5.589574 6.057052 33 H 5.028970 5.671875 5.465386 2.679981 3.333111 34 H 4.751456 2.554159 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184611 7.625523 5.178840 5.085921 38 H 4.370199 10.875534 8.763534 7.111133 7.026830 39 H 6.720705 12.874354 10.421991 9.388388 9.293466 40 H 7.134542 11.669055 8.200335 9.014009 8.992977 41 H 4.953860 9.390007 5.926005 6.578299 6.593445 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521750 14.280855 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635385 12.032425 16 C 4.138213 3.715471 3.436215 5.577534 12.896534 17 C 4.756820 4.279627 4.388952 6.618374 13.692397 18 C 5.456779 4.463522 4.868056 6.858613 13.672684 19 C 5.526206 4.016470 4.465336 6.150832 12.900654 20 C 4.936103 3.326331 3.467302 5.038282 12.098106 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456063 7.936223 6.810155 2.298175 7.751984 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265727 9.271690 8.355291 2.431163 5.370376 26 C 11.274044 10.441428 9.441307 3.705029 4.818494 27 C 12.588205 11.656602 10.705355 4.844057 3.498974 28 C 12.977903 11.827913 10.999126 5.044082 2.586973 29 C 12.119279 10.814868 10.088680 4.204647 3.500544 30 C 10.751458 9.498117 8.740249 2.823606 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986424 4.119103 3.586368 5.783672 13.121949 35 H 6.248040 5.345277 5.864587 7.790658 14.360289 36 H 6.181291 4.672948 4.143770 2.546076 9.701582 37 H 9.189528 8.840610 7.659211 3.329790 7.685725 38 H 11.133180 10.508570 9.417416 4.060037 5.615702 39 H 13.393059 12.563410 11.562081 5.803321 3.480411 40 H 12.605088 11.152341 10.535766 4.841765 3.482130 41 H 10.143411 8.745974 8.096406 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615473 11.876838 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484046 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498565 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606769 23 C 8.790177 7.191601 5.612901 4.708323 5.823909 24 C 8.970256 7.611195 5.671969 4.773422 5.745358 25 C 10.326425 9.036628 6.992259 6.141007 7.019365 26 C 11.445209 10.012333 8.103772 7.268105 8.220371 27 C 12.703487 11.332621 9.339133 8.525806 9.414747 28 C 12.949468 11.760815 9.600888 8.809953 9.569109 29 C 11.978219 10.949330 8.689279 7.912455 8.565510 30 C 10.639356 9.579439 7.350094 6.542337 7.237998 31 C 14.319131 13.168328 10.973047 10.203268 10.921858 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281569 3.495614 3.790398 2.785577 2.174601 35 H 5.599836 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919353 6.519946 5.651815 6.783944 38 H 11.431128 9.853884 8.140458 7.309862 8.352761 39 H 13.577051 12.121181 10.214471 9.408614 10.341075 40 H 12.355940 11.481628 9.144073 8.407535 8.939550 41 H 9.922696 9.027027 6.720289 5.935700 6.508195 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676433 4.973201 4.270483 2.989620 22 C 4.493594 5.663699 6.080713 5.486730 4.280966 23 C 6.428913 7.626269 8.221031 7.785530 6.640195 24 C 6.542752 7.631298 7.995675 7.390479 6.288650 25 C 7.847284 8.848319 9.094610 8.426527 7.403399 26 C 8.958388 9.997049 10.337702 9.740039 8.707117 27 C 10.182800 11.159420 11.410341 10.767145 9.791418 28 C 10.424249 11.299723 11.381132 10.642138 9.749592 29 C 9.493084 10.303405 10.270045 9.458860 8.609903 30 C 8.170638 9.037064 9.070508 8.278984 7.361042 31 C 11.782935 12.611089 12.632079 11.872382 11.032875 32 H 4.727757 4.846376 5.039516 5.006929 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854762 4.842409 3.900373 2.686624 37 H 7.285112 8.489995 9.163083 8.797472 7.665739 38 H 8.994280 10.101233 10.579230 10.071973 8.995321 39 H 11.057574 12.058810 12.370300 11.770214 10.782706 40 H 9.912293 10.625182 10.452789 9.575844 8.819582 41 H 7.512291 8.309422 8.229411 7.363743 6.486489 42 H 4.061177 5.005280 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268036 8.717072 34 H 3.878305 4.599228 6.239537 6.582542 7.949914 35 H 6.009767 7.078487 9.169518 8.913331 9.953589 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184340 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936693 6.178685 5.902567 4.610848 3.394544 41 H 4.465495 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065933 43 H 2.813536 3.527633 5.234277 5.434529 6.756265 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664830 13.857838 12.840423 11.518119 33 H 9.579749 10.930219 11.475745 10.773867 9.402843 34 H 8.945688 10.224717 10.606031 9.788262 8.446693 35 H 11.192926 12.221555 12.140965 11.013370 9.866776 36 H 6.234944 7.305254 7.293862 6.206356 4.909526 37 H 2.874581 4.204880 5.250229 5.291625 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261390 9.411283 9.524870 8.513830 7.228512 43 H 7.754805 9.008810 9.374903 8.573772 7.248289 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895364 4.154507 0.000000 34 H 11.991137 5.008484 3.572952 0.000000 35 H 13.349798 5.625615 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580290 10.667145 7.293935 6.987284 10.096640 38 H 4.566941 12.445131 9.316398 8.852782 11.461471 39 H 2.665372 14.559098 11.653154 11.031336 13.182647 40 H 2.667078 13.164622 11.393571 10.307131 11.139343 41 H 4.583048 10.753898 8.960855 7.902097 9.012147 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750987 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585879 2.201864 0.000000 39 H 8.302220 4.645080 2.446210 0.000000 40 H 6.530722 6.313258 4.945996 4.292119 0.000000 41 H 4.103817 4.788031 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426984 10.338627 8.855897 43 H 3.372203 6.053386 7.702949 9.823562 9.109527 41 42 43 41 H 0.000000 42 H 6.496445 0.000000 43 H 6.741103 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980230309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628309715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000054 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001059 -0.000000260 -0.000000532 2 9 -0.000001821 0.000002680 0.000000673 3 9 0.000000889 0.000000023 0.000000375 4 8 -0.000001564 0.000000084 -0.000000596 5 1 -0.000001698 0.000000638 -0.000000325 6 7 -0.000002479 -0.000000349 -0.000001150 7 7 -0.000000947 -0.000000542 -0.000000659 8 7 -0.000001297 -0.000000672 -0.000000865 9 7 0.000000640 -0.000000290 0.000000110 10 7 0.000003697 -0.000000756 0.000001067 11 6 -0.000001686 -0.000000367 -0.000000826 12 6 -0.000002129 -0.000000556 -0.000001182 13 6 -0.000000683 -0.000000860 -0.000000733 14 6 -0.000000684 -0.000000029 -0.000000336 15 6 -0.000000550 0.000000655 0.000000183 16 6 -0.000001259 0.000001383 0.000000230 17 6 -0.000001149 0.000002013 0.000000594 18 6 -0.000000341 0.000002027 0.000000925 19 6 0.000000346 0.000001469 0.000000825 20 6 0.000000179 0.000000638 0.000000441 21 6 -0.000000002 -0.000000128 -0.000000064 22 6 -0.000000092 -0.000000204 -0.000000111 23 6 -0.000000454 -0.000000363 -0.000000404 24 6 0.000000466 -0.000000356 -0.000000030 25 6 0.000001111 -0.000000456 0.000000202 26 6 0.000000924 -0.000000590 0.000000067 27 6 0.000001574 -0.000000664 0.000000281 28 6 0.000002456 -0.000000607 0.000000675 29 6 0.000002683 -0.000000485 0.000000810 30 6 0.000002004 -0.000000395 0.000000583 31 6 0.000003162 -0.000000698 0.000000886 32 1 -0.000001681 -0.000000201 -0.000000766 33 1 -0.000002557 -0.000000628 -0.000001339 34 1 -0.000001917 0.000001401 -0.000000029 35 1 -0.000000253 0.000002609 0.000001262 36 1 0.000000677 -0.000000194 0.000000169 37 1 -0.000000804 -0.000000412 -0.000000548 38 1 0.000000244 -0.000000630 -0.000000220 39 1 0.000001431 -0.000000770 0.000000166 40 1 0.000003346 -0.000000434 0.000001098 41 1 0.000002160 -0.000000300 0.000000700 42 1 -0.000000009 -0.000001070 -0.000000561 43 1 -0.000000873 -0.000001358 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 59 DE= -1.18D-11 DEPred=-7.57D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00101 0.00331 0.00514 0.00615 0.00973 Eigenvalues --- 0.01169 0.01336 0.01517 0.01619 0.01840 Eigenvalues --- 0.01876 0.01892 0.01960 0.02089 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02289 Eigenvalues --- 0.02316 0.02433 0.02480 0.02501 0.02506 Eigenvalues --- 0.02692 0.03596 0.04712 0.05321 0.05521 Eigenvalues --- 0.05720 0.06409 0.06514 0.07272 0.07413 Eigenvalues --- 0.07952 0.08346 0.09153 0.11950 0.12780 Eigenvalues --- 0.14325 0.15781 0.15896 0.15954 0.15985 Eigenvalues --- 0.16004 0.16005 0.16016 0.16062 0.16109 Eigenvalues --- 0.16142 0.16656 0.19808 0.21644 0.22101 Eigenvalues --- 0.22872 0.23004 0.23125 0.23677 0.23824 Eigenvalues --- 0.23913 0.24308 0.24655 0.24926 0.25011 Eigenvalues --- 0.25134 0.25699 0.25856 0.26100 0.26491 Eigenvalues --- 0.28575 0.29178 0.32926 0.33940 0.34775 Eigenvalues --- 0.34926 0.35446 0.35533 0.35778 0.35841 Eigenvalues --- 0.35877 0.35923 0.35955 0.36157 0.36329 Eigenvalues --- 0.36440 0.36496 0.36814 0.38299 0.40839 Eigenvalues --- 0.41203 0.41470 0.42362 0.42721 0.42971 Eigenvalues --- 0.43869 0.45304 0.45829 0.46284 0.46545 Eigenvalues --- 0.46928 0.47162 0.47557 0.47700 0.50041 Eigenvalues --- 0.50292 0.52128 0.52260 0.52560 0.53505 Eigenvalues --- 0.53815 0.54937 0.55974 0.57242 0.57749 Eigenvalues --- 0.60657 0.67159 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.38661127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00652705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 -0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 -0.00000 -0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 -0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D9 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04064 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03147 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 -0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 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D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00001 0.00001 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01699 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08767 -0.00000 0.00000 -0.00006 -0.00006 -3.08773 D80 0.05498 -0.00000 0.00000 -0.00006 -0.00006 0.05493 D81 0.06435 -0.00000 0.00000 -0.00006 -0.00006 0.06429 D82 -3.07618 -0.00000 0.00000 -0.00006 -0.00006 -3.07624 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00001 -0.00001 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.375407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233662 5.343577 7.762208 2 9 0 -0.195015 7.364007 1.413518 3 9 0 2.992381 10.100954 4.849067 4 8 0 2.756192 5.899028 5.089615 5 1 0 1.812950 5.707969 5.018625 6 7 0 4.877352 6.224755 1.532648 7 7 0 4.821733 8.232516 2.564226 8 7 0 4.703583 7.230626 3.463407 9 7 0 1.900899 7.716473 8.766763 10 7 0 -0.131973 9.170412 15.925514 11 6 0 4.926986 7.576967 1.426758 12 6 0 4.727078 6.045710 2.829485 13 6 0 4.438122 7.513941 4.849065 14 6 0 2.942633 7.292082 5.172724 15 6 0 2.057947 8.056949 4.146573 16 6 0 1.276796 7.345973 3.236663 17 6 0 0.554167 8.056419 2.295790 18 6 0 0.536881 9.448105 2.272046 19 6 0 1.343632 10.154679 3.147398 20 6 0 2.096031 9.442709 4.037463 21 6 0 2.588081 7.820708 6.500149 22 6 0 2.231513 7.104678 7.621024 23 6 0 1.795022 5.502430 9.373729 24 6 0 1.660200 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082900 6.438472 12.146828 27 6 0 0.720020 6.909325 13.394822 28 6 0 0.548804 8.281884 13.593243 29 6 0 0.744195 9.176241 12.536399 30 6 0 1.106498 8.695374 11.293306 31 6 0 0.173179 8.772200 14.880764 32 1 0 5.050785 8.091612 0.488450 33 1 0 4.635410 5.108570 3.350066 34 1 0 1.258712 6.267346 3.204535 35 1 0 -0.149992 9.934331 1.585597 36 1 0 2.596421 8.894749 6.619574 37 1 0 1.645813 4.628381 9.985828 38 1 0 1.215718 5.375034 12.012085 39 1 0 0.570153 6.222229 14.214231 40 1 0 0.610994 10.236211 12.694833 41 1 0 1.259188 9.376219 10.469407 42 1 0 4.716443 8.544598 5.032574 43 1 0 5.024284 6.850043 5.480969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091296 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824441 5.200096 5.438444 4.154207 4.670082 7 N 6.485607 5.219789 3.472476 4.011137 4.631435 8 N 5.304823 5.311882 3.617602 2.865316 3.618417 9 N 2.598173 7.654235 4.714385 4.189994 4.253277 10 N 9.320970 14.624128 11.546219 11.681617 11.607389 11 C 7.237399 5.126443 4.671767 4.576499 5.108021 12 C 5.571523 5.288655 4.851071 3.002348 3.660402 13 C 4.249297 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777714 2.479094 17 C 6.329450 1.348745 4.079734 4.160373 3.809669 18 C 7.061735 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669964 4.152148 2.852527 2.983030 23 C 1.677689 8.413720 6.561452 4.408489 4.359989 24 C 2.557174 8.555160 6.030660 4.879780 4.868265 25 C 3.983348 9.782104 7.037237 6.335983 6.299526 26 C 4.663469 10.848670 8.385536 7.272906 7.202631 27 C 6.038958 12.024794 9.401066 8.610642 8.532199 28 C 6.743395 12.236890 9.259627 9.102871 9.041415 29 C 6.300851 11.308616 8.062537 8.381100 8.347938 30 C 4.997369 10.053690 6.860060 7.001915 6.985362 31 C 8.165469 13.545674 10.504686 10.525857 10.456584 32 H 8.270154 5.376205 5.223932 5.589571 6.057047 33 H 5.028978 5.671880 5.465386 2.679984 3.333114 34 H 4.751448 2.554159 4.517371 2.435494 1.977626 35 H 8.056510 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184595 7.625523 5.178840 5.085916 38 H 4.370201 10.875469 8.763543 7.111134 7.026807 39 H 6.720706 12.874292 10.421995 9.388388 9.293448 40 H 7.134543 11.669073 8.200325 9.014009 8.992988 41 H 4.953860 9.390039 5.925995 6.578300 6.593461 42 H 4.884838 6.213999 2.329873 3.293156 4.059179 43 H 3.906541 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521754 14.280857 13.507386 7.582495 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313634 13 C 3.585184 2.425695 1.439022 4.671925 12.096173 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258942 3.189540 2.854630 4.635380 12.032415 16 C 4.138212 3.715469 3.436216 5.577525 12.896518 17 C 4.756817 4.279625 4.388953 6.618364 13.692376 18 C 5.456775 4.463518 4.868055 6.858604 13.672662 19 C 5.526201 4.016465 4.465335 6.150825 12.900637 20 C 4.936099 3.326327 3.467301 5.038278 12.098095 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810161 2.298174 7.751986 24 C 8.845828 7.970933 6.994217 1.333311 6.837731 25 C 10.265731 9.271692 8.355297 2.431163 5.370377 26 C 11.274057 10.441443 9.441327 3.705030 4.818494 27 C 12.588217 11.656616 10.705372 4.844057 3.498973 28 C 12.977907 11.827915 10.999132 5.044082 2.586973 29 C 12.119273 10.814858 10.088674 4.204645 3.500544 30 C 10.751453 9.498107 8.740241 2.823603 4.818385 31 C 14.380226 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865268 16.319552 33 H 2.146488 3.226655 2.126174 6.604492 14.048787 34 H 3.986424 4.119103 3.586371 5.783663 13.121933 35 H 6.248036 5.345273 5.864587 7.790648 14.360262 36 H 6.181289 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840612 7.659217 3.329790 7.685730 38 H 11.133203 10.508596 9.417448 4.060041 5.615701 39 H 13.393077 12.563431 11.562106 5.803323 3.480411 40 H 12.605077 11.152323 10.535750 4.841762 3.482130 41 H 10.143397 8.745951 8.096385 2.462833 5.634429 42 H 4.202029 2.490226 2.046698 4.749447 11.939637 43 H 4.000227 3.234138 2.078040 4.615482 11.876852 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982356 3.592223 2.540391 1.555852 0.000000 16 C 4.080808 3.709571 3.552750 2.554652 1.394138 17 C 4.484042 4.662721 4.679594 3.816507 2.384690 18 C 4.846513 5.426305 5.059813 4.341660 2.786182 19 C 4.737681 5.332204 4.409653 3.853986 2.430857 20 C 4.279145 4.463319 3.140738 2.575024 1.390570 21 C 5.591885 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566564 2.556362 3.606765 23 C 8.790179 7.191609 5.612909 4.708324 5.823904 24 C 8.970258 7.611202 5.671977 4.773423 5.745352 25 C 10.326427 9.036635 6.992267 6.141007 7.019358 26 C 11.445220 10.012351 8.103795 7.268108 8.220357 27 C 12.703498 11.332638 9.339154 8.525808 9.414733 28 C 12.949469 11.760822 9.600895 8.809953 9.569101 29 C 11.978211 10.949326 8.689272 7.912452 8.565508 30 C 10.639347 9.579434 7.350084 6.542334 7.237999 31 C 14.319131 13.168335 10.973055 10.203267 10.921849 32 H 1.077315 3.125852 4.441174 5.198652 4.726537 33 H 3.142787 1.075936 2.841079 3.309879 3.996333 34 H 4.281568 3.495618 3.790399 2.785577 2.174601 35 H 5.599830 6.360381 6.128564 5.423402 3.867577 36 H 5.842381 5.198221 2.903997 2.186729 2.666008 37 H 9.629015 7.919359 6.519952 5.651815 6.783939 38 H 11.431149 9.853913 8.140496 7.309868 8.352742 39 H 13.577067 12.121205 10.214501 9.408618 10.341057 40 H 12.355924 11.481617 9.144055 8.407530 8.939552 41 H 9.922678 9.027012 6.720264 5.935694 6.508204 42 H 3.739324 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548970 4.676430 4.973199 4.270482 2.989620 22 C 4.493587 5.663692 6.080707 5.486726 4.280964 23 C 6.428903 7.626257 8.221020 7.785523 6.640191 24 C 6.542741 7.631285 7.995663 7.390471 6.288645 25 C 7.847271 8.848303 9.094594 8.426516 7.403392 26 C 8.958359 9.997013 10.337667 9.740016 8.707105 27 C 10.182772 11.159383 11.410306 10.767121 9.791404 28 C 10.424235 11.299704 11.381113 10.642124 9.749583 29 C 9.493084 10.303406 10.270045 9.458858 8.609900 30 C 8.170641 9.037069 9.070512 8.278986 7.361042 31 C 11.782919 12.611069 12.632058 11.872366 11.032865 32 H 4.727753 4.846369 5.039507 5.006919 4.811604 33 H 4.037216 5.143720 6.065611 6.028274 5.070081 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842407 3.900373 2.686624 37 H 7.285101 8.489983 9.163072 8.797465 7.665734 38 H 8.994241 10.101182 10.579182 10.071944 8.995306 39 H 11.057538 12.058761 12.370253 11.770183 10.782689 40 H 9.912303 10.625196 10.452803 9.575850 8.819582 41 H 7.512310 8.309449 8.229436 7.363759 6.486496 42 H 4.061179 5.005282 5.089753 4.185942 2.943368 43 H 4.396194 5.619844 6.097861 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455516 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157117 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502218 7.732784 9.810813 9.939995 11.273081 33 H 4.633602 5.291904 6.671391 7.268045 8.717082 34 H 3.878302 4.599221 6.239526 6.582531 7.949901 35 H 6.009765 7.078480 9.169505 8.913317 9.953572 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704209 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936687 6.178683 5.902570 4.610848 3.394545 41 H 4.465487 3.770756 4.061264 2.659502 2.142519 42 H 2.684719 3.866306 6.052695 5.870767 7.065941 43 H 2.813539 3.527640 5.234288 5.434541 6.756278 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425570 13.664837 13.857837 12.840413 11.518109 33 H 9.579770 10.930239 11.475755 10.773867 9.402842 34 H 8.945659 10.224689 10.606017 9.788262 8.446697 35 H 11.192884 12.221512 12.140942 11.013370 9.866782 36 H 6.234949 7.305257 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261417 9.411307 9.524877 8.513819 7.228499 43 H 7.754842 9.008844 9.374917 8.573765 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895374 4.154506 0.000000 34 H 11.991121 5.008481 3.572958 0.000000 35 H 13.349773 5.625605 7.021495 4.248786 0.000000 36 H 8.610132 6.652790 5.402066 4.511674 5.827902 37 H 6.580295 10.667145 7.293943 6.987273 10.096627 38 H 4.566940 12.445148 9.316431 8.852741 11.461414 39 H 2.665372 14.559111 11.653181 11.031299 13.182590 40 H 2.667078 13.164606 11.393564 10.307142 11.139360 41 H 4.583047 10.753880 8.960843 7.902117 9.012178 42 H 10.848036 4.578870 3.826707 4.525871 6.123333 43 H 10.751002 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585888 2.201861 0.000000 39 H 8.302225 4.645082 2.446209 0.000000 40 H 6.530713 6.313265 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021413 8.427027 10.338662 8.855872 43 H 3.372204 6.053395 7.703006 9.823608 9.109505 41 42 43 41 H 0.000000 42 H 6.496411 0.000000 43 H 6.741069 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0983297760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0631377116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000058 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1757 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1181 253. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000151 -0.000000573 2 9 -0.000001819 0.000002663 0.000000633 3 9 0.000000762 -0.000000124 0.000000243 4 8 -0.000001476 0.000000042 -0.000000567 5 1 -0.000001734 0.000000669 -0.000000307 6 7 -0.000002289 -0.000000298 -0.000001262 7 7 -0.000001021 -0.000000555 -0.000000642 8 7 -0.000001174 -0.000000795 -0.000001000 9 7 0.000000671 -0.000000220 0.000000060 10 7 0.000003736 -0.000000762 0.000001052 11 6 -0.000001739 -0.000000346 -0.000000887 12 6 -0.000002339 -0.000000479 -0.000000940 13 6 -0.000000702 -0.000000852 -0.000000589 14 6 -0.000000813 -0.000000067 -0.000000220 15 6 -0.000000524 0.000000705 0.000000155 16 6 -0.000001287 0.000001396 0.000000151 17 6 -0.000001133 0.000002142 0.000000650 18 6 -0.000000322 0.000001976 0.000000937 19 6 0.000000332 0.000001246 0.000000859 20 6 0.000000359 0.000000884 0.000000545 21 6 0.000000073 -0.000000203 -0.000000264 22 6 -0.000000028 -0.000000292 -0.000000090 23 6 -0.000000465 -0.000000391 -0.000000421 24 6 0.000000356 -0.000000389 0.000000116 25 6 0.000001157 -0.000000395 0.000000171 26 6 0.000000930 -0.000000588 0.000000064 27 6 0.000001606 -0.000000606 0.000000289 28 6 0.000002503 -0.000000664 0.000000577 29 6 0.000002636 -0.000000489 0.000000852 30 6 0.000002005 -0.000000450 0.000000556 31 6 0.000003080 -0.000000661 0.000000958 32 1 -0.000001661 -0.000000208 -0.000000790 33 1 -0.000002586 -0.000000640 -0.000001337 34 1 -0.000001948 0.000001396 -0.000000044 35 1 -0.000000273 0.000002634 0.000001254 36 1 0.000000672 -0.000000146 0.000000202 37 1 -0.000000806 -0.000000433 -0.000000508 38 1 0.000000281 -0.000000658 -0.000000245 39 1 0.000001444 -0.000000779 0.000000182 40 1 0.000003333 -0.000000435 0.000001096 41 1 0.000002136 -0.000000288 0.000000690 42 1 -0.000000005 -0.000001035 -0.000000562 43 1 -0.000000844 -0.000001355 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 60 DE= 1.59D-11 DEPred=-8.38D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00346 0.00522 0.00616 0.00966 Eigenvalues --- 0.01171 0.01338 0.01516 0.01620 0.01840 Eigenvalues --- 0.01874 0.01881 0.01974 0.02083 0.02119 Eigenvalues --- 0.02124 0.02148 0.02183 0.02189 0.02222 Eigenvalues --- 0.02225 0.02233 0.02254 0.02258 0.02291 Eigenvalues --- 0.02306 0.02423 0.02481 0.02496 0.02506 Eigenvalues --- 0.02692 0.03593 0.04705 0.05341 0.05518 Eigenvalues --- 0.05738 0.06423 0.06548 0.07289 0.07408 Eigenvalues --- 0.07954 0.08343 0.09144 0.11932 0.12772 Eigenvalues --- 0.14250 0.15781 0.15901 0.15957 0.15982 Eigenvalues --- 0.16004 0.16005 0.16016 0.16061 0.16105 Eigenvalues --- 0.16142 0.16661 0.19844 0.21574 0.22088 Eigenvalues --- 0.22861 0.23004 0.23125 0.23694 0.23826 Eigenvalues --- 0.23920 0.24310 0.24664 0.24918 0.25005 Eigenvalues --- 0.25149 0.25684 0.25857 0.26101 0.26495 Eigenvalues --- 0.28571 0.29197 0.32920 0.33889 0.34759 Eigenvalues --- 0.34930 0.35461 0.35532 0.35778 0.35842 Eigenvalues --- 0.35878 0.35923 0.35955 0.36159 0.36330 Eigenvalues --- 0.36440 0.36499 0.36825 0.38352 0.40838 Eigenvalues --- 0.41185 0.41506 0.42386 0.42730 0.42971 Eigenvalues --- 0.43845 0.45290 0.45857 0.46292 0.46534 Eigenvalues --- 0.46931 0.47165 0.47571 0.47692 0.50048 Eigenvalues --- 0.50309 0.52107 0.52287 0.52561 0.53490 Eigenvalues --- 0.53845 0.54911 0.56027 0.57256 0.57800 Eigenvalues --- 0.60675 0.67171 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.69594092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.73163055D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 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2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00001 -0.00001 3.13747 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10454 0.00000 0.00000 0.00001 0.00001 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00110 D79 -3.08773 0.00000 0.00000 0.00007 0.00007 -3.08767 D80 0.05493 0.00000 0.00000 0.00006 0.00006 0.05499 D81 0.06429 0.00000 0.00000 0.00007 0.00007 0.06436 D82 -3.07624 0.00000 0.00000 0.00007 0.00007 -3.07617 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00001 -0.00001 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.045285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233634 5.343577 7.762202 2 9 0 -0.195001 7.364037 1.413495 3 9 0 2.992392 10.100953 4.849072 4 8 0 2.756169 5.899029 5.089611 5 1 0 1.812925 5.707977 5.018617 6 7 0 4.877355 6.224739 1.532657 7 7 0 4.821748 8.232501 2.564236 8 7 0 4.703579 7.230611 3.463416 9 7 0 1.900890 7.716475 8.766762 10 7 0 -0.131949 9.170407 15.925525 11 6 0 4.927002 7.576951 1.426768 12 6 0 4.727067 6.045695 2.829493 13 6 0 4.438113 7.513928 4.849072 14 6 0 2.942620 7.292081 5.172722 15 6 0 2.057947 8.056956 4.146567 16 6 0 1.276797 7.345988 3.236650 17 6 0 0.554180 8.056442 2.295775 18 6 0 0.536903 9.448128 2.272033 19 6 0 1.343654 10.154693 3.147392 20 6 0 2.096042 9.442716 4.037460 21 6 0 2.588069 7.820707 6.500148 22 6 0 2.231496 7.104678 7.621021 23 6 0 1.795000 5.502431 9.373725 24 6 0 1.660190 6.847715 9.749126 25 6 0 1.278618 7.323805 11.083903 26 6 0 1.082971 6.438477 12.146846 27 6 0 0.720097 6.909328 13.394842 28 6 0 0.548814 8.281881 13.593249 29 6 0 0.744130 9.176233 12.536387 30 6 0 1.106428 8.695368 11.293291 31 6 0 0.173196 8.772195 14.880772 32 1 0 5.050816 8.091595 0.488461 33 1 0 4.635385 5.108556 3.350073 34 1 0 1.258705 6.267362 3.204520 35 1 0 -0.149961 9.934361 1.585581 36 1 0 2.596414 8.894749 6.619574 37 1 0 1.645782 4.628383 9.985823 38 1 0 1.215847 5.375044 12.012115 39 1 0 0.570290 6.222236 14.214265 40 1 0 0.610876 10.236198 12.694809 41 1 0 1.259061 9.376209 10.469379 42 1 0 4.716441 8.544583 5.032583 43 1 0 5.024267 6.850026 5.480980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091306 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799472 4.446483 4.551716 0.965013 0.000000 6 N 6.824437 5.200096 5.438448 4.154208 4.670084 7 N 6.485605 5.219790 3.472482 4.011138 4.631438 8 N 5.304818 5.311880 3.617605 2.865316 3.618418 9 N 2.598173 7.654248 4.714384 4.189994 4.253280 10 N 9.320968 14.624157 11.546222 11.681617 11.607394 11 C 7.237397 5.126444 4.671773 4.576501 5.108025 12 C 5.571517 5.288652 4.851073 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517580 16 C 5.040418 2.343163 3.623948 2.777714 2.479096 17 C 6.329458 1.348745 4.079734 4.160374 3.809672 18 C 7.061742 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847162 20 C 5.540359 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816190 2.844125 2.389711 2.694329 22 C 1.766752 6.669973 4.152148 2.852526 2.983032 23 C 1.677689 8.413736 6.561451 4.408488 4.359993 24 C 2.557174 8.555178 6.030659 4.879780 4.868269 25 C 3.983347 9.782125 7.037237 6.335983 6.299530 26 C 4.663468 10.848719 8.385532 7.272906 7.202647 27 C 6.038957 12.024843 9.401063 8.610642 8.532213 28 C 6.743393 12.236916 9.259629 9.102870 9.041419 29 C 6.300850 11.308614 8.062543 8.381100 8.347933 30 C 4.997368 10.053683 6.860065 7.001914 6.985354 31 C 8.165468 13.545702 10.504688 10.525857 10.456588 32 H 8.270153 5.376209 5.223940 5.589574 6.057052 33 H 5.028969 5.671875 5.465386 2.679981 3.333111 34 H 4.751456 2.554159 4.517371 2.435495 1.977630 35 H 8.056518 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184612 7.625523 5.178840 5.085922 38 H 4.370199 10.875539 8.763534 7.111133 7.026832 39 H 6.720705 12.874358 10.421990 9.388388 9.293468 40 H 7.134542 11.669053 8.200336 9.014009 8.992977 41 H 4.953859 9.390004 5.926006 6.578299 6.593444 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885402 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963472 6.875247 6.018024 0.000000 10 N 15.521750 14.280855 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313627 13 C 3.585184 2.425695 1.439022 4.671919 12.096165 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258944 3.189543 2.854630 4.635385 12.032426 16 C 4.138213 3.715470 3.436215 5.577535 12.896535 17 C 4.756819 4.279627 4.388952 6.618375 13.692399 18 C 5.456779 4.463522 4.868056 6.858614 13.672686 19 C 5.526206 4.016470 4.465336 6.150832 12.900655 20 C 4.936103 3.326331 3.467302 5.038282 12.098107 21 C 5.697710 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456062 7.936223 6.810154 2.298175 7.751984 24 C 8.845824 7.970930 6.994211 1.333311 6.837731 25 C 10.265727 9.271689 8.355290 2.431163 5.370376 26 C 11.274043 10.441427 9.441306 3.705029 4.818494 27 C 12.588204 11.656601 10.705353 4.844056 3.498974 28 C 12.977903 11.827913 10.999126 5.044082 2.586973 29 C 12.119279 10.814869 10.088681 4.204647 3.500544 30 C 10.751459 9.498118 8.740249 2.823606 4.818385 31 C 14.380223 13.175635 12.379696 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604485 14.048776 34 H 3.986423 4.119103 3.586368 5.783672 13.121950 35 H 6.248040 5.345276 5.864587 7.790659 14.360291 36 H 6.181291 4.672948 4.143770 2.546076 9.701582 37 H 9.189528 8.840610 7.659211 3.329789 7.685725 38 H 11.133178 10.508568 9.417413 4.060037 5.615702 39 H 13.393058 12.563409 11.562079 5.803321 3.480411 40 H 12.605089 11.152343 10.535768 4.841766 3.482130 41 H 10.143412 8.745976 8.096408 2.462837 5.634429 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615472 11.876837 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709569 3.552749 2.554652 1.394138 17 C 4.484045 4.662719 4.679593 3.816507 2.384691 18 C 4.846519 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498565 1.472145 2.424084 22 C 6.771821 5.505275 3.566559 2.556361 3.606769 23 C 8.790176 7.191601 5.612901 4.708323 5.823910 24 C 8.970256 7.611195 5.671969 4.773422 5.745358 25 C 10.326425 9.036628 6.992258 6.141007 7.019366 26 C 11.445208 10.012331 8.103770 7.268104 8.220372 27 C 12.703486 11.332620 9.339132 8.525806 9.414748 28 C 12.949468 11.760814 9.600887 8.809953 9.569110 29 C 11.978220 10.949330 8.689280 7.912455 8.565510 30 C 10.639357 9.579440 7.350095 6.542337 7.237998 31 C 14.319130 13.168328 10.973047 10.203268 10.921859 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281569 3.495614 3.790398 2.785577 2.174601 35 H 5.599836 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198220 2.903997 2.186729 2.666009 37 H 9.629012 7.919353 6.519946 5.651815 6.783945 38 H 11.431126 9.853882 8.140456 7.309861 8.352762 39 H 13.577050 12.121180 10.214469 9.408614 10.341077 40 H 12.355941 11.481629 9.144074 8.407535 8.939550 41 H 9.922698 9.027028 6.720292 5.935700 6.508195 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810918 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548973 4.676433 4.973201 4.270483 2.989620 22 C 4.493594 5.663700 6.080713 5.486730 4.280967 23 C 6.428914 7.626270 8.221032 7.785530 6.640196 24 C 6.542752 7.631299 7.995676 7.390479 6.288650 25 C 7.847285 8.848320 9.094611 8.426528 7.403399 26 C 8.958390 9.997052 10.337704 9.740041 8.707118 27 C 10.182802 11.159422 11.410344 10.767147 9.791419 28 C 10.424250 11.299725 11.381134 10.642139 9.749592 29 C 9.493083 10.303405 10.270045 9.458860 8.609903 30 C 8.170637 9.037063 9.070507 8.278984 7.361042 31 C 11.782936 12.611091 12.632081 11.872383 11.032876 32 H 4.727757 4.846375 5.039515 5.006928 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854763 4.842409 3.900373 2.686624 37 H 7.285112 8.489996 9.163084 8.797473 7.665739 38 H 8.994283 10.101237 10.579234 10.071976 8.995322 39 H 11.057577 12.058814 12.370303 11.770216 10.782707 40 H 9.912292 10.625181 10.452788 9.575843 8.819581 41 H 7.512289 8.309420 8.229409 7.363741 6.486489 42 H 4.061177 5.005279 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393649 3.765477 2.413333 28 C 7.394818 6.315436 5.204104 4.250796 2.783404 29 C 6.455520 5.537546 4.960199 3.745662 2.413892 30 C 5.092594 4.157119 3.788629 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273081 33 H 4.633599 5.291898 6.671380 7.268036 8.717072 34 H 3.878305 4.599228 6.239537 6.582543 7.949915 35 H 6.009767 7.078487 9.169519 8.913332 9.953591 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819624 3.473814 1.077446 2.231965 2.933579 38 H 6.184339 4.827514 2.704209 2.736297 2.159441 39 H 8.132291 6.856324 5.044686 4.638596 3.393280 40 H 6.936694 6.178685 5.902567 4.610848 3.394544 41 H 4.465495 3.770760 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870759 7.065933 43 H 2.813536 3.527633 5.234276 5.434528 6.756264 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425560 13.664829 13.857838 12.840424 11.518120 33 H 9.579748 10.930217 11.475744 10.773868 9.402844 34 H 8.945690 10.224719 10.606032 9.788261 8.446693 35 H 11.192929 12.221558 12.140967 11.013370 9.866775 36 H 6.234944 7.305254 7.293862 6.206357 4.909526 37 H 2.874581 4.204879 5.250229 5.291624 4.305896 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261388 9.411281 9.524869 8.513831 7.228513 43 H 7.754803 9.008808 9.374903 8.573773 7.248290 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895364 4.154507 0.000000 34 H 11.991138 5.008483 3.572952 0.000000 35 H 13.349800 5.625614 7.021493 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511676 5.827903 37 H 6.580289 10.667145 7.293934 6.987285 10.096641 38 H 4.566941 12.445129 9.316396 8.852785 11.461476 39 H 2.665372 14.559097 11.653152 11.031339 13.182652 40 H 2.667078 13.164623 11.393572 10.307130 11.139342 41 H 4.583048 10.753900 8.960857 7.902095 9.012145 42 H 10.848028 4.578869 3.826707 4.525869 6.123331 43 H 10.750987 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585878 2.201864 0.000000 39 H 8.302219 4.645080 2.446210 0.000000 40 H 6.530722 6.313258 4.945996 4.292119 0.000000 41 H 4.103818 4.788030 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426981 10.338625 8.855899 43 H 3.372203 6.053385 7.702945 9.823559 9.109529 41 42 43 41 H 0.000000 42 H 6.496448 0.000000 43 H 6.741105 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355673 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980123310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628202712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000063 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1191 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 851. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001058 -0.000000255 -0.000000531 2 9 -0.000001821 0.000002680 0.000000671 3 9 0.000000892 0.000000022 0.000000379 4 8 -0.000001557 0.000000084 -0.000000597 5 1 -0.000001705 0.000000637 -0.000000322 6 7 -0.000002471 -0.000000347 -0.000001159 7 7 -0.000000951 -0.000000540 -0.000000654 8 7 -0.000001294 -0.000000674 -0.000000877 9 7 0.000000640 -0.000000287 0.000000105 10 7 0.000003698 -0.000000758 0.000001061 11 6 -0.000001689 -0.000000373 -0.000000821 12 6 -0.000002135 -0.000000548 -0.000001172 13 6 -0.000000685 -0.000000859 -0.000000728 14 6 -0.000000688 -0.000000025 -0.000000334 15 6 -0.000000542 0.000000641 0.000000194 16 6 -0.000001257 0.000001384 0.000000229 17 6 -0.000001150 0.000002019 0.000000596 18 6 -0.000000344 0.000002015 0.000000922 19 6 0.000000338 0.000001488 0.000000817 20 6 0.000000184 0.000000631 0.000000447 21 6 0.000000001 -0.000000126 -0.000000078 22 6 -0.000000094 -0.000000211 -0.000000103 23 6 -0.000000450 -0.000000368 -0.000000414 24 6 0.000000466 -0.000000354 -0.000000022 25 6 0.000001110 -0.000000451 0.000000198 26 6 0.000000922 -0.000000590 0.000000069 27 6 0.000001572 -0.000000656 0.000000280 28 6 0.000002458 -0.000000611 0.000000672 29 6 0.000002685 -0.000000488 0.000000816 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003160 -0.000000697 0.000000892 32 1 -0.000001681 -0.000000202 -0.000000767 33 1 -0.000002559 -0.000000631 -0.000001339 34 1 -0.000001920 0.000001401 -0.000000030 35 1 -0.000000255 0.000002611 0.000001262 36 1 0.000000676 -0.000000193 0.000000172 37 1 -0.000000805 -0.000000413 -0.000000549 38 1 0.000000242 -0.000000631 -0.000000220 39 1 0.000001430 -0.000000771 0.000000166 40 1 0.000003347 -0.000000433 0.000001098 41 1 0.000002161 -0.000000299 0.000000700 42 1 -0.000000007 -0.000001068 -0.000000561 43 1 -0.000000870 -0.000001359 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 DE= -2.46D-11 DEPred=-1.05D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00102 0.00330 0.00513 0.00615 0.00971 Eigenvalues --- 0.01169 0.01335 0.01517 0.01619 0.01840 Eigenvalues --- 0.01875 0.01893 0.01961 0.02090 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02233 0.02254 0.02258 0.02290 Eigenvalues --- 0.02321 0.02439 0.02480 0.02503 0.02509 Eigenvalues --- 0.02695 0.03597 0.04713 0.05319 0.05522 Eigenvalues --- 0.05716 0.06411 0.06512 0.07270 0.07415 Eigenvalues --- 0.07952 0.08346 0.09152 0.11953 0.12781 Eigenvalues --- 0.14322 0.15780 0.15893 0.15953 0.15986 Eigenvalues --- 0.16004 0.16005 0.16016 0.16062 0.16110 Eigenvalues --- 0.16143 0.16664 0.19810 0.21633 0.22100 Eigenvalues --- 0.22871 0.23004 0.23127 0.23675 0.23824 Eigenvalues --- 0.23912 0.24307 0.24660 0.24927 0.25008 Eigenvalues --- 0.25139 0.25702 0.25857 0.26117 0.26513 Eigenvalues --- 0.28583 0.29212 0.32932 0.33945 0.34776 Eigenvalues --- 0.34925 0.35441 0.35534 0.35777 0.35841 Eigenvalues --- 0.35878 0.35923 0.35955 0.36159 0.36330 Eigenvalues --- 0.36441 0.36503 0.36819 0.38282 0.40847 Eigenvalues --- 0.41198 0.41462 0.42375 0.42735 0.42972 Eigenvalues --- 0.43862 0.45277 0.45826 0.46285 0.46519 Eigenvalues --- 0.46927 0.47167 0.47561 0.47679 0.50060 Eigenvalues --- 0.50306 0.52131 0.52264 0.52561 0.53504 Eigenvalues --- 0.53811 0.54935 0.55984 0.57289 0.57751 Eigenvalues --- 0.60675 0.67126 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.73367653D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01853652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 0.00000 0.00000 2.94014 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 -0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85588 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0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D4 3.13747 -0.00000 0.00000 0.00001 0.00001 3.13748 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 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0.00000 1.01810 D45 0.10454 -0.00000 0.00000 -0.00001 -0.00001 0.10453 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00001 -0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00001 -0.00001 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00001 0.00001 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01699 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 0.00000 0.00000 -0.00001 -0.00001 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00001 -0.00001 -0.00110 D79 -3.08767 -0.00000 0.00000 -0.00007 -0.00007 -3.08773 D80 0.05499 -0.00000 0.00000 -0.00007 -0.00007 0.05492 D81 0.06436 -0.00000 0.00000 -0.00007 -0.00007 0.06429 D82 -3.07617 -0.00000 0.00000 -0.00007 -0.00007 -3.07624 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 0.00000 -0.00001 -0.00001 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00001 0.00001 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.104292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233664 5.343577 7.762208 2 9 0 -0.195015 7.364005 1.413519 3 9 0 2.992381 10.100954 4.849067 4 8 0 2.756194 5.899028 5.089616 5 1 0 1.812951 5.707969 5.018625 6 7 0 4.877352 6.224756 1.532647 7 7 0 4.821732 8.232517 2.564225 8 7 0 4.703583 7.230627 3.463407 9 7 0 1.900900 7.716473 8.766763 10 7 0 -0.131975 9.170413 15.925514 11 6 0 4.926984 7.576968 1.426757 12 6 0 4.727078 6.045711 2.829485 13 6 0 4.438123 7.513941 4.849064 14 6 0 2.942634 7.292082 5.172724 15 6 0 2.057947 8.056949 4.146574 16 6 0 1.276796 7.345972 3.236664 17 6 0 0.554167 8.056418 2.295791 18 6 0 0.536880 9.448104 2.272047 19 6 0 1.343631 10.154678 3.147399 20 6 0 2.096030 9.442708 4.037463 21 6 0 2.588082 7.820708 6.500150 22 6 0 2.231514 7.104678 7.621024 23 6 0 1.795023 5.502430 9.373729 24 6 0 1.660201 6.847714 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082896 6.438472 12.146827 27 6 0 0.720015 6.909325 13.394820 28 6 0 0.548804 8.281884 13.593243 29 6 0 0.744199 9.176241 12.536399 30 6 0 1.106502 8.695374 11.293306 31 6 0 0.173178 8.772200 14.880763 32 1 0 5.050782 8.091613 0.488449 33 1 0 4.635412 5.108571 3.350066 34 1 0 1.258713 6.267345 3.204536 35 1 0 -0.149993 9.934329 1.585598 36 1 0 2.596422 8.894750 6.619574 37 1 0 1.645815 4.628381 9.985828 38 1 0 1.215711 5.375033 12.012084 39 1 0 0.570145 6.222228 14.214229 40 1 0 0.611000 10.236211 12.694834 41 1 0 1.259196 9.376219 10.469409 42 1 0 4.716444 8.544598 5.032574 43 1 0 5.024285 6.850044 5.480969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091295 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936545 4.215428 0.000000 5 H 2.799469 4.446479 4.551717 0.965013 0.000000 6 N 6.824441 5.200095 5.438444 4.154207 4.670081 7 N 6.485607 5.219789 3.472475 4.011136 4.631435 8 N 5.304824 5.311882 3.617602 2.865316 3.618417 9 N 2.598173 7.654234 4.714385 4.189994 4.253277 10 N 9.320970 14.624126 11.546219 11.681617 11.607389 11 C 7.237399 5.126442 4.671766 4.576499 5.108020 12 C 5.571523 5.288654 4.851071 3.002348 3.660402 13 C 4.249298 5.769872 2.963580 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040410 2.343163 3.623949 2.777713 2.479093 17 C 6.329449 1.348745 4.079734 4.160373 3.809669 18 C 7.061734 2.369854 3.618941 5.045789 4.812553 19 C 6.725721 3.627895 2.370008 4.886522 4.847161 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669963 4.152148 2.852527 2.983030 23 C 1.677689 8.413719 6.561453 4.408489 4.359989 24 C 2.557174 8.555159 6.030660 4.879780 4.868265 25 C 3.983348 9.782103 7.037237 6.335983 6.299526 26 C 4.663470 10.848667 8.385536 7.272906 7.202630 27 C 6.038959 12.024791 9.401066 8.610642 8.532199 28 C 6.743395 12.236889 9.259627 9.102871 9.041415 29 C 6.300851 11.308616 8.062536 8.381100 8.347939 30 C 4.997369 10.053690 6.860059 7.001915 6.985362 31 C 8.165469 13.545673 10.504686 10.525857 10.456583 32 H 8.270153 5.376203 5.223932 5.589571 6.057046 33 H 5.028979 5.671880 5.465386 2.679985 3.333115 34 H 4.751447 2.554160 4.517372 2.435494 1.977625 35 H 8.056509 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184594 7.625523 5.178840 5.085916 38 H 4.370201 10.875465 8.763543 7.111134 7.026806 39 H 6.720706 12.874288 10.421995 9.388388 9.293447 40 H 7.134543 11.669074 8.200325 9.014009 8.992989 41 H 4.953860 9.390041 5.925994 6.578300 6.593463 42 H 4.884838 6.213999 2.329874 3.293156 4.059179 43 H 3.906542 6.636972 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018029 0.000000 10 N 15.521754 14.280857 13.507387 7.582495 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784542 14.313635 13 C 3.585184 2.425695 1.439022 4.671925 12.096174 14 C 4.258225 3.349581 2.454890 3.765958 11.340363 15 C 4.258942 3.189539 2.854630 4.635379 12.032414 16 C 4.138212 3.715468 3.436216 5.577524 12.896517 17 C 4.756816 4.279624 4.388953 6.618363 13.692374 18 C 5.456774 4.463517 4.868055 6.858603 13.672660 19 C 5.526201 4.016464 4.465334 6.150825 12.900636 20 C 4.936099 3.326326 3.467301 5.038278 12.098095 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696495 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810162 2.298174 7.751986 24 C 8.845828 7.970933 6.994218 1.333311 6.837731 25 C 10.265731 9.271693 8.355297 2.431163 5.370377 26 C 11.274058 10.441444 9.441328 3.705031 4.818494 27 C 12.588218 11.656617 10.705374 4.844057 3.498973 28 C 12.977907 11.827916 10.999133 5.044082 2.586973 29 C 12.119273 10.814858 10.088674 4.204645 3.500544 30 C 10.751452 9.498106 8.740240 2.823603 4.818385 31 C 14.380227 13.175637 12.379703 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865268 16.319551 33 H 2.146488 3.226655 2.126174 6.604493 14.048788 34 H 3.986423 4.119102 3.586371 5.783662 13.121932 35 H 6.248035 5.345272 5.864586 7.790647 14.360260 36 H 6.181289 4.672945 4.143769 2.546077 9.701580 37 H 9.189532 8.840613 7.659217 3.329790 7.685731 38 H 11.133204 10.508598 9.417450 4.060041 5.615701 39 H 13.393078 12.563432 11.562108 5.803323 3.480411 40 H 12.605076 11.152322 10.535750 4.841762 3.482130 41 H 10.143396 8.745950 8.096384 2.462832 5.634429 42 H 4.202029 2.490226 2.046698 4.749447 11.939638 43 H 4.000227 3.234138 2.078040 4.615483 11.876854 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248655 3.198195 1.546113 0.000000 15 C 3.982355 3.592223 2.540391 1.555853 0.000000 16 C 4.080807 3.709571 3.552750 2.554652 1.394138 17 C 4.484040 4.662720 4.679594 3.816507 2.384690 18 C 4.846512 5.426305 5.059812 4.341660 2.786182 19 C 4.737680 5.332204 4.409652 3.853986 2.430857 20 C 4.279144 4.463319 3.140738 2.575024 1.390570 21 C 5.591885 4.604313 2.498567 1.472145 2.424082 22 C 6.771821 5.505279 3.566564 2.556362 3.606765 23 C 8.790179 7.191609 5.612909 4.708324 5.823904 24 C 8.970258 7.611202 5.671977 4.773423 5.745351 25 C 10.326427 9.036636 6.992267 6.141007 7.019357 26 C 11.445221 10.012352 8.103797 7.268108 8.220356 27 C 12.703498 11.332639 9.339156 8.525808 9.414732 28 C 12.949469 11.760822 9.600896 8.809953 9.569100 29 C 11.978210 10.949326 8.689271 7.912452 8.565508 30 C 10.639347 9.579434 7.350084 6.542334 7.237999 31 C 14.319131 13.168336 10.973056 10.203267 10.921848 32 H 1.077315 3.125852 4.441174 5.198651 4.726536 33 H 3.142787 1.075936 2.841079 3.309879 3.996334 34 H 4.281567 3.495618 3.790399 2.785577 2.174601 35 H 5.599828 6.360380 6.128564 5.423402 3.867577 36 H 5.842381 5.198221 2.903997 2.186729 2.666008 37 H 9.629015 7.919360 6.519953 5.651815 6.783938 38 H 11.431150 9.853915 8.140498 7.309869 8.352741 39 H 13.577068 12.121206 10.214503 9.408618 10.341056 40 H 12.355923 11.481616 9.144054 8.407530 8.939552 41 H 9.922677 9.027011 6.720262 5.935694 6.508204 42 H 3.739325 3.331389 1.083232 2.175969 2.844364 43 H 4.120014 2.786692 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355350 1.365731 0.000000 21 C 3.548970 4.676430 4.973199 4.270482 2.989620 22 C 4.493587 5.663692 6.080706 5.486726 4.280964 23 C 6.428902 7.626256 8.221020 7.785523 6.640191 24 C 6.542740 7.631284 7.995662 7.390470 6.288644 25 C 7.847270 8.848302 9.094594 8.426516 7.403392 26 C 8.958358 9.997010 10.337665 9.740015 8.707104 27 C 10.182770 11.159381 11.410304 10.767120 9.791404 28 C 10.424233 11.299703 11.381112 10.642123 9.749582 29 C 9.493083 10.303406 10.270045 9.458858 8.609899 30 C 8.170641 9.037069 9.070513 8.278986 7.361041 31 C 11.782918 12.611067 12.632057 11.872365 11.032864 32 H 4.727752 4.846367 5.039505 5.006917 4.811603 33 H 4.037217 5.143720 6.065611 6.028274 5.070081 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361243 36 H 3.947684 4.854761 4.842408 3.900373 2.686624 37 H 7.285100 8.489982 9.163072 8.797465 7.665734 38 H 8.994239 10.101178 10.579180 10.071942 8.995305 39 H 11.057535 12.058758 12.370250 11.770181 10.782688 40 H 9.912303 10.625197 10.452804 9.575851 8.819582 41 H 7.512311 8.309450 8.229438 7.363760 6.486496 42 H 4.061179 5.005282 5.089753 4.185942 2.943368 43 H 4.396194 5.619844 6.097860 5.469311 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012204 2.499945 1.397116 27 C 7.201165 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455516 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157117 3.788631 2.470813 1.398098 31 C 8.773356 7.727949 6.606754 5.678782 4.211414 32 H 6.502217 7.732784 9.810813 9.939995 11.273081 33 H 4.633603 5.291905 6.671391 7.268046 8.717083 34 H 3.878302 4.599221 6.239525 6.582530 7.949901 35 H 6.009765 7.078479 9.169504 8.913316 9.953571 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184347 4.827518 2.704209 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936687 6.178682 5.902570 4.610848 3.394545 41 H 4.465487 3.770756 4.061264 2.659502 2.142519 42 H 2.684720 3.866306 6.052695 5.870768 7.065942 43 H 2.813539 3.527640 5.234289 5.434542 6.756279 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425570 13.664837 13.857837 12.840413 11.518108 33 H 9.579772 10.930240 11.475756 10.773867 9.402842 34 H 8.945657 10.224687 10.606016 9.788262 8.446697 35 H 11.192882 12.221510 12.140940 11.013370 9.866782 36 H 6.234949 7.305257 7.293861 6.206351 4.909520 37 H 2.874583 4.204883 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261419 9.411309 9.524878 8.513818 7.228498 43 H 7.754845 9.008846 9.374919 8.573764 7.248278 31 32 33 34 35 31 C 0.000000 32 H 15.211605 0.000000 33 H 12.895375 4.154506 0.000000 34 H 11.991120 5.008480 3.572959 0.000000 35 H 13.349772 5.625603 7.021495 4.248786 0.000000 36 H 8.610132 6.652790 5.402066 4.511674 5.827902 37 H 6.580295 10.667145 7.293944 6.987272 10.096627 38 H 4.566940 12.445149 9.316433 8.852738 11.461411 39 H 2.665372 14.559112 11.653183 11.031296 13.182587 40 H 2.667078 13.164604 11.393563 10.307142 11.139361 41 H 4.583047 10.753878 8.960843 7.902118 9.012180 42 H 10.848037 4.578870 3.826707 4.525871 6.123333 43 H 10.751003 5.144652 2.779334 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585888 2.201861 0.000000 39 H 8.302225 4.645082 2.446209 0.000000 40 H 6.530712 6.313265 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944302 2.472299 42 H 2.671267 7.021413 8.427030 10.338664 8.855871 43 H 3.372204 6.053396 7.703010 9.823612 9.109504 41 42 43 41 H 0.000000 42 H 6.496409 0.000000 43 H 6.741068 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0983655576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0631734921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000066 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1918 1791. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001095 -0.000000134 -0.000000542 2 9 -0.000001815 0.000002660 0.000000627 3 9 0.000000792 -0.000000105 0.000000270 4 8 -0.000001456 0.000000037 -0.000000567 5 1 -0.000001752 0.000000664 -0.000000303 6 7 -0.000002256 -0.000000276 -0.000001291 7 7 -0.000001033 -0.000000567 -0.000000625 8 7 -0.000001161 -0.000000806 -0.000001028 9 7 0.000000673 -0.000000224 0.000000055 10 7 0.000003748 -0.000000774 0.000001017 11 6 -0.000001749 -0.000000362 -0.000000897 12 6 -0.000002369 -0.000000450 -0.000000897 13 6 -0.000000706 -0.000000855 -0.000000573 14 6 -0.000000837 -0.000000032 -0.000000203 15 6 -0.000000494 0.000000619 0.000000184 16 6 -0.000001277 0.000001407 0.000000147 17 6 -0.000001139 0.000002165 0.000000654 18 6 -0.000000343 0.000001917 0.000000920 19 6 0.000000296 0.000001361 0.000000819 20 6 0.000000367 0.000000832 0.000000552 21 6 0.000000082 -0.000000220 -0.000000302 22 6 -0.000000025 -0.000000308 -0.000000062 23 6 -0.000000451 -0.000000400 -0.000000463 24 6 0.000000348 -0.000000381 0.000000116 25 6 0.000001160 -0.000000380 0.000000165 26 6 0.000000928 -0.000000591 0.000000050 27 6 0.000001607 -0.000000637 0.000000279 28 6 0.000002520 -0.000000694 0.000000539 29 6 0.000002646 -0.000000462 0.000000826 30 6 0.000002018 -0.000000470 0.000000531 31 6 0.000003038 -0.000000616 0.000001075 32 1 -0.000001659 -0.000000209 -0.000000794 33 1 -0.000002592 -0.000000649 -0.000001335 34 1 -0.000001955 0.000001402 -0.000000045 35 1 -0.000000271 0.000002638 0.000001259 36 1 0.000000669 -0.000000143 0.000000209 37 1 -0.000000806 -0.000000425 -0.000000511 38 1 0.000000278 -0.000000656 -0.000000246 39 1 0.000001438 -0.000000781 0.000000191 40 1 0.000003333 -0.000000423 0.000001105 41 1 0.000002137 -0.000000288 0.000000697 42 1 -0.000000001 -0.000001030 -0.000000562 43 1 -0.000000837 -0.000001355 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001149 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 0.000000042 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 62 DE= 1.36D-11 DEPred=-1.10D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00092 0.00342 0.00520 0.00617 0.00971 Eigenvalues --- 0.01172 0.01337 0.01519 0.01620 0.01840 Eigenvalues --- 0.01879 0.01886 0.01972 0.02086 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02189 0.02223 Eigenvalues --- 0.02225 0.02233 0.02254 0.02258 0.02292 Eigenvalues --- 0.02315 0.02432 0.02481 0.02499 0.02507 Eigenvalues --- 0.02696 0.03595 0.04706 0.05341 0.05521 Eigenvalues --- 0.05758 0.06425 0.06553 0.07295 0.07414 Eigenvalues --- 0.07951 0.08344 0.09147 0.11911 0.12771 Eigenvalues --- 0.14255 0.15781 0.15904 0.15956 0.15982 Eigenvalues --- 0.16005 0.16006 0.16016 0.16062 0.16110 Eigenvalues --- 0.16144 0.16670 0.19852 0.21567 0.22092 Eigenvalues --- 0.22863 0.23005 0.23126 0.23699 0.23828 Eigenvalues --- 0.23934 0.24321 0.24673 0.24919 0.25002 Eigenvalues --- 0.25155 0.25689 0.25857 0.26117 0.26519 Eigenvalues --- 0.28581 0.29237 0.32931 0.33883 0.34771 Eigenvalues --- 0.34929 0.35459 0.35536 0.35779 0.35841 Eigenvalues --- 0.35878 0.35923 0.35955 0.36160 0.36330 Eigenvalues --- 0.36441 0.36506 0.36833 0.38397 0.40849 Eigenvalues --- 0.41199 0.41531 0.42397 0.42751 0.42971 Eigenvalues --- 0.43877 0.45253 0.45844 0.46285 0.46502 Eigenvalues --- 0.46928 0.47174 0.47565 0.47678 0.50072 Eigenvalues --- 0.50347 0.52133 0.52273 0.52557 0.53488 Eigenvalues --- 0.53850 0.54934 0.56028 0.57323 0.57767 Eigenvalues --- 0.60688 0.67182 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.61685027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22963079D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60168 -0.00000 0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94014 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 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1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.84919 -0.00000 0.00000 -0.00000 -0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 -0.00000 -0.00000 -0.76903 D7 1.31398 0.00000 0.00000 -0.00000 -0.00000 1.31398 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 -0.00000 -0.00000 -0.01283 D13 -3.04064 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 0.00000 0.00000 0.01602 D17 -3.12846 0.00000 0.00000 0.00000 0.00000 -3.12846 D18 3.03147 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00001 0.00001 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83853 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08120 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21170 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18759 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 -0.00000 -0.00000 -3.12343 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01810 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10453 0.00000 0.00000 0.00000 0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 -0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24317 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 0.00000 0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 -0.00000 -0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13282 D78 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D79 -3.08773 0.00000 0.00000 0.00005 0.00005 -3.08769 D80 0.05492 0.00000 0.00000 0.00005 0.00005 0.05497 D81 0.06429 0.00000 0.00000 0.00005 0.00005 0.06434 D82 -3.07624 0.00000 0.00000 0.00005 0.00005 -3.07619 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.094553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233642 5.343577 7.762204 2 9 0 -0.195005 7.364028 1.413500 3 9 0 2.992387 10.100953 4.849070 4 8 0 2.756175 5.899028 5.089612 5 1 0 1.812932 5.707975 5.018620 6 7 0 4.877357 6.224744 1.532656 7 7 0 4.821745 8.232506 2.564234 8 7 0 4.703580 7.230616 3.463414 9 7 0 1.900892 7.716474 8.766762 10 7 0 -0.131954 9.170408 15.925523 11 6 0 4.927001 7.576956 1.426766 12 6 0 4.727071 6.045700 2.829492 13 6 0 4.438115 7.513932 4.849070 14 6 0 2.942623 7.292081 5.172723 15 6 0 2.057946 8.056954 4.146568 16 6 0 1.276797 7.345983 3.236653 17 6 0 0.554176 8.056435 2.295778 18 6 0 0.536895 9.448121 2.272036 19 6 0 1.343646 10.154689 3.147394 20 6 0 2.096037 9.442714 4.037461 21 6 0 2.588071 7.820707 6.500148 22 6 0 2.231500 7.104678 7.621021 23 6 0 1.795006 5.502431 9.373726 24 6 0 1.660192 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082949 6.438475 12.146841 27 6 0 0.720073 6.909327 13.394836 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744152 9.176236 12.536391 30 6 0 1.106451 8.695370 11.293296 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091600 0.488459 33 1 0 4.635392 5.108561 3.350072 34 1 0 1.258707 6.267357 3.204523 35 1 0 -0.149972 9.934351 1.585585 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215806 5.375041 12.012105 39 1 0 0.570247 6.222233 14.214254 40 1 0 0.610915 10.236202 12.694817 41 1 0 1.259102 9.376213 10.469388 42 1 0 4.716440 8.544588 5.032581 43 1 0 5.024271 6.850032 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091304 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799471 4.446483 4.551717 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670085 7 N 6.485605 5.219791 3.472480 4.011138 4.631438 8 N 5.304819 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654245 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546221 11.681617 11.607393 11 C 7.237398 5.126447 4.671772 4.576501 5.108026 12 C 5.571518 5.288653 4.851072 3.002347 3.660402 13 C 4.249293 5.769871 2.963580 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040416 2.343163 3.623948 2.777714 2.479096 17 C 6.329456 1.348745 4.079734 4.160374 3.809672 18 C 7.061740 2.369854 3.618941 5.045790 4.812555 19 C 6.725724 3.627895 2.370008 4.886522 4.847162 20 C 5.540358 4.056474 1.376747 3.755065 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694329 22 C 1.766752 6.669971 4.152148 2.852526 2.983031 23 C 1.677689 8.413732 6.561451 4.408488 4.359991 24 C 2.557174 8.555174 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037236 6.335983 6.299529 26 C 4.663468 10.848706 8.385533 7.272906 7.202641 27 C 6.038957 12.024830 9.401064 8.610642 8.532209 28 C 6.743394 12.236910 9.259629 9.102871 9.041418 29 C 6.300851 11.308617 8.062541 8.381100 8.347935 30 C 4.997368 10.053687 6.860063 7.001914 6.985357 31 C 8.165468 13.545696 10.504688 10.525857 10.456587 32 H 8.270154 5.376212 5.223939 5.589574 6.057053 33 H 5.028971 5.671876 5.465386 2.679981 3.333111 34 H 4.751455 2.554159 4.517371 2.435495 1.977630 35 H 8.056515 2.576471 4.533488 6.083398 5.788003 36 H 3.748071 6.102322 2.178624 3.367588 3.651360 37 H 2.408643 9.184608 7.625522 5.178840 5.085920 38 H 4.370199 10.875518 8.763536 7.111133 7.026823 39 H 6.720705 12.874340 10.421992 9.388388 9.293461 40 H 7.134543 11.669062 8.200333 9.014009 8.992981 41 H 4.953860 9.390018 5.926002 6.578300 6.593450 42 H 4.884834 6.213997 2.329873 3.293156 4.059179 43 H 3.906534 6.636973 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875247 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784538 14.313628 13 C 3.585184 2.425695 1.439022 4.671920 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756821 4.279628 4.388953 6.618372 13.692394 18 C 5.456781 4.463523 4.868056 6.858611 13.672680 19 C 5.526207 4.016471 4.465336 6.150830 12.900651 20 C 4.936103 3.326331 3.467302 5.038281 12.098104 21 C 5.697711 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838671 1.340268 8.877945 23 C 8.456064 7.936223 6.810156 2.298174 7.751985 24 C 8.845826 7.970931 6.994212 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370377 26 C 11.274047 10.441431 9.441311 3.705029 4.818494 27 C 12.588208 11.656605 10.705358 4.844057 3.498974 28 C 12.977904 11.827913 10.999127 5.044082 2.586973 29 C 12.119277 10.814865 10.088678 4.204646 3.500544 30 C 10.751457 9.498114 8.740246 2.823605 4.818385 31 C 14.380224 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048778 34 H 3.986425 4.119104 3.586369 5.783671 13.121947 35 H 6.248042 5.345278 5.864588 7.790656 14.360283 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189529 8.840610 7.659212 3.329790 7.685726 38 H 11.133185 10.508576 9.417423 4.060038 5.615702 39 H 13.393063 12.563415 11.562087 5.803322 3.480411 40 H 12.605085 11.152336 10.535761 4.841765 3.482130 41 H 10.143407 8.745968 8.096400 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615474 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709570 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846521 5.426306 5.059813 4.341660 2.786182 19 C 4.737689 5.332205 4.409653 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498566 1.472145 2.424084 22 C 6.771821 5.505276 3.566560 2.556361 3.606768 23 C 8.790177 7.191603 5.612902 4.708323 5.823908 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992260 6.141007 7.019364 26 C 11.445211 10.012337 8.103777 7.268105 8.220368 27 C 12.703490 11.332624 9.339137 8.525806 9.414744 28 C 12.949468 11.760816 9.600888 8.809953 9.569108 29 C 11.978217 10.949328 8.689276 7.912454 8.565511 30 C 10.639354 9.579437 7.350090 6.542336 7.238000 31 C 14.319131 13.168329 10.973048 10.203268 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142788 1.075936 2.841078 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599838 6.360382 6.128564 5.423402 3.867578 36 H 5.842384 5.198220 2.903997 2.186729 2.666009 37 H 9.629013 7.919354 6.519947 5.651815 6.783943 38 H 11.431133 9.853890 8.140467 7.309863 8.352756 39 H 13.577055 12.121186 10.214478 9.408615 10.341071 40 H 12.355936 11.481624 9.144067 8.407534 8.939552 41 H 9.922692 9.027023 6.720282 5.935698 6.508199 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973200 4.270482 2.989620 22 C 4.493593 5.663698 6.080712 5.486729 4.280966 23 C 6.428911 7.626267 8.221029 7.785528 6.640194 24 C 6.542750 7.631296 7.995672 7.390477 6.288649 25 C 7.847282 8.848316 9.094606 8.426524 7.403398 26 C 8.958381 9.997041 10.337693 9.740033 8.707114 27 C 10.182794 11.159411 11.410333 10.767139 9.791415 28 C 10.424247 11.299720 11.381128 10.642135 9.749590 29 C 9.493086 10.303407 10.270047 9.458860 8.609903 30 C 8.170641 9.037067 9.070510 8.278985 7.361043 31 C 11.782933 12.611086 12.632075 11.872378 11.032873 32 H 4.727758 4.846377 5.039518 5.006930 4.811612 33 H 4.037212 5.143717 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888679 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285110 8.489993 9.163081 8.797470 7.665738 38 H 8.994271 10.101220 10.579218 10.071966 8.995317 39 H 11.057566 12.058799 12.370288 11.770206 10.782702 40 H 9.912298 10.625188 10.452795 9.575847 8.819583 41 H 7.512298 8.309431 8.229419 7.363748 6.486492 42 H 4.061177 5.005280 5.089752 4.185941 2.943366 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005090 4.716570 3.012203 2.499944 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788630 2.470813 1.398098 31 C 8.773358 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810813 9.939995 11.273082 33 H 4.633599 5.291899 6.671382 7.268037 8.717074 34 H 3.878305 4.599227 6.239535 6.582540 7.949913 35 H 6.009766 7.078485 9.169515 8.913328 9.953585 36 H 1.080693 2.083367 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827515 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044686 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061263 2.659502 2.142519 42 H 2.684718 3.866302 6.052689 5.870761 7.065934 43 H 2.813537 3.527634 5.234279 5.434530 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444865 1.428010 2.446499 3.707674 32 H 12.425563 13.664832 13.857839 12.840421 11.518117 33 H 9.579753 10.930222 11.475746 10.773866 9.402842 34 H 8.945681 10.224712 10.606029 9.788264 8.446696 35 H 11.192915 12.221545 12.140960 11.013371 9.866779 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874581 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261396 9.411288 9.524871 8.513825 7.228507 43 H 7.754813 9.008817 9.374905 8.573768 7.248284 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895366 4.154507 0.000000 34 H 11.991135 5.008485 3.572953 0.000000 35 H 13.349793 5.625617 7.021494 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511676 5.827902 37 H 6.580291 10.667145 7.293936 6.987283 10.096637 38 H 4.566941 12.445135 9.316405 8.852772 11.461456 39 H 2.665372 14.559102 11.653160 11.031328 13.182633 40 H 2.667078 13.164619 11.393568 10.307136 11.139349 41 H 4.583048 10.753894 8.960851 7.902105 9.012157 42 H 10.848029 4.578869 3.826707 4.525869 6.123332 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201863 0.000000 39 H 8.302221 4.645081 2.446210 0.000000 40 H 6.530719 6.313260 4.945996 4.292119 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671267 7.021408 8.426994 10.338635 8.855889 43 H 3.372203 6.053387 7.702963 9.823572 9.109519 41 42 43 41 H 0.000000 42 H 6.496435 0.000000 43 H 6.741092 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355671 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980397755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628477170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000046 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3369 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3435 1156. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 3 cycles NFock= 3 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 -0.000001039 -0.000000296 -0.000000586 2 9 -0.000001813 0.000002695 0.000000696 3 9 0.000000910 0.000000048 0.000000388 4 8 -0.000001556 0.000000083 -0.000000590 5 1 -0.000001711 0.000000640 -0.000000335 6 7 -0.000002512 -0.000000362 -0.000001129 7 7 -0.000000939 -0.000000545 -0.000000632 8 7 -0.000001309 -0.000000654 -0.000000841 9 7 0.000000637 -0.000000285 0.000000102 10 7 0.000003678 -0.000000740 0.000001112 11 6 -0.000001682 -0.000000377 -0.000000834 12 6 -0.000002099 -0.000000553 -0.000001208 13 6 -0.000000649 -0.000000863 -0.000000791 14 6 -0.000000653 -0.000000054 -0.000000349 15 6 -0.000000569 0.000000700 0.000000169 16 6 -0.000001285 0.000001351 0.000000219 17 6 -0.000001146 0.000002014 0.000000583 18 6 -0.000000295 0.000002123 0.000000968 19 6 0.000000340 0.000001281 0.000000823 20 6 0.000000113 0.000000715 0.000000376 21 6 -0.000000005 -0.000000120 -0.000000048 22 6 -0.000000112 -0.000000179 -0.000000062 23 6 -0.000000471 -0.000000381 -0.000000345 24 6 0.000000487 -0.000000335 -0.000000111 25 6 0.000001111 -0.000000466 0.000000207 26 6 0.000000897 -0.000000615 0.000000152 27 6 0.000001547 -0.000000516 0.000000312 28 6 0.000002429 -0.000000569 0.000000756 29 6 0.000002664 -0.000000582 0.000000933 30 6 0.000001994 -0.000000315 0.000000628 31 6 0.000003248 -0.000000800 0.000000615 32 1 -0.000001684 -0.000000197 -0.000000766 33 1 -0.000002550 -0.000000630 -0.000001343 34 1 -0.000001911 0.000001400 -0.000000031 35 1 -0.000000245 0.000002599 0.000001270 36 1 0.000000683 -0.000000185 0.000000166 37 1 -0.000000808 -0.000000428 -0.000000534 38 1 0.000000242 -0.000000646 -0.000000235 39 1 0.000001429 -0.000000768 0.000000133 40 1 0.000003362 -0.000000456 0.000001079 41 1 0.000002173 -0.000000303 0.000000684 42 1 -0.000000016 -0.000001070 -0.000000554 43 1 -0.000000884 -0.000001360 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003678 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000038 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -1.41D-11 DEPred=-6.09D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00093 0.00321 0.00511 0.00615 0.00973 Eigenvalues --- 0.01171 0.01332 0.01523 0.01619 0.01840 Eigenvalues --- 0.01878 0.01908 0.01960 0.02095 0.02119 Eigenvalues --- 0.02123 0.02160 0.02183 0.02188 0.02223 Eigenvalues --- 0.02224 0.02234 0.02254 0.02258 0.02290 Eigenvalues --- 0.02339 0.02457 0.02480 0.02505 0.02535 Eigenvalues --- 0.02699 0.03600 0.04718 0.05311 0.05529 Eigenvalues --- 0.05739 0.06412 0.06513 0.07280 0.07412 Eigenvalues --- 0.07950 0.08347 0.09156 0.11953 0.12782 Eigenvalues --- 0.14335 0.15787 0.15893 0.15956 0.15985 Eigenvalues --- 0.16004 0.16007 0.16015 0.16062 0.16110 Eigenvalues --- 0.16144 0.16675 0.19825 0.21641 0.22106 Eigenvalues --- 0.22880 0.23004 0.23134 0.23681 0.23819 Eigenvalues --- 0.23923 0.24307 0.24676 0.24921 0.25006 Eigenvalues --- 0.25146 0.25695 0.25856 0.26131 0.26539 Eigenvalues --- 0.28599 0.29233 0.32941 0.33940 0.34782 Eigenvalues --- 0.34928 0.35420 0.35534 0.35770 0.35846 Eigenvalues --- 0.35878 0.35924 0.35955 0.36162 0.36332 Eigenvalues --- 0.36443 0.36506 0.36843 0.38293 0.40869 Eigenvalues --- 0.41171 0.41451 0.42410 0.42804 0.42979 Eigenvalues --- 0.43878 0.45270 0.45900 0.46289 0.46525 Eigenvalues --- 0.46936 0.47184 0.47577 0.47671 0.50073 Eigenvalues --- 0.50305 0.52115 0.52265 0.52565 0.53505 Eigenvalues --- 0.53800 0.54952 0.55923 0.57330 0.57718 Eigenvalues --- 0.60703 0.67225 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.42977103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34649 0.65351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 -0.00000 0.00000 3.17037 R3 2.54876 -0.00000 -0.00000 0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 -0.00000 0.00000 2.60167 R5 1.82361 0.00000 -0.00000 0.00000 -0.00000 1.82361 R6 2.66060 0.00000 -0.00000 0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 0.00000 2.56485 R8 2.49016 -0.00000 -0.00000 0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53986 0.00000 0.00000 -0.00000 0.00000 2.53986 R12 2.71936 -0.00000 -0.00000 0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 -0.00000 0.00000 0.00000 2.51959 R15 2.19012 0.00000 0.00000 -0.00000 0.00000 2.19012 R16 2.03583 -0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92173 0.00000 -0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 -0.00000 0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 -0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 0.00000 -0.00000 2.61314 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R28 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 -0.00000 0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 -0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 -0.00000 0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 -0.00000 0.00000 2.77339 R36 2.64017 0.00000 -0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 -0.00000 0.00000 2.64202 R38 2.61225 -0.00000 -0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 0.00000 -0.00000 0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 -0.00000 0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 -0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 -0.00000 0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 -0.00000 0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90675 0.00000 0.00000 -0.00000 0.00000 1.90675 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 -0.00000 0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 0.00000 -0.00000 0.00000 1.95730 A9 2.01040 0.00000 0.00000 -0.00000 0.00000 2.01040 A10 2.15087 -0.00000 0.00000 -0.00000 0.00000 2.15087 A11 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 -0.00000 -0.00000 0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.91745 0.00000 -0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 0.00000 -0.00000 0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 -0.00000 0.00000 1.92174 A21 1.83145 0.00000 -0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 -0.00000 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0.00000 3.13379 D77 -3.13282 0.00000 -0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D79 -3.08769 -0.00000 -0.00003 -0.00000 -0.00003 -3.08772 D80 0.05497 -0.00000 -0.00003 -0.00000 -0.00003 0.05494 D81 0.06434 -0.00000 -0.00003 -0.00000 -0.00003 0.06430 D82 -3.07619 -0.00000 -0.00003 -0.00000 -0.00003 -3.07623 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 -0.00000 0.00000 -0.00000 0.00776 D85 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D86 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.258525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233655 5.343577 7.762206 2 9 0 -0.195012 7.364013 1.413512 3 9 0 2.992382 10.100953 4.849067 4 8 0 2.756187 5.899028 5.089614 5 1 0 1.812944 5.707970 5.018624 6 7 0 4.877357 6.224752 1.532651 7 7 0 4.821738 8.232514 2.564229 8 7 0 4.703582 7.230623 3.463410 9 7 0 1.900897 7.716474 8.766763 10 7 0 -0.131966 9.170411 15.925517 11 6 0 4.926993 7.576964 1.426761 12 6 0 4.727076 6.045707 2.829488 13 6 0 4.438119 7.513938 4.849067 14 6 0 2.942629 7.292081 5.172723 15 6 0 2.057946 8.056950 4.146571 16 6 0 1.276796 7.345975 3.236659 17 6 0 0.554169 8.056424 2.295786 18 6 0 0.536883 9.448109 2.272043 19 6 0 1.343634 10.154681 3.147397 20 6 0 2.096032 9.442710 4.037462 21 6 0 2.588077 7.820708 6.500148 22 6 0 2.231508 7.104678 7.621023 23 6 0 1.795016 5.502431 9.373728 24 6 0 1.660198 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083902 26 6 0 1.082914 6.438473 12.146832 27 6 0 0.720035 6.909325 13.394826 28 6 0 0.548807 8.281883 13.593245 29 6 0 0.744184 9.176240 12.536397 30 6 0 1.106486 8.695373 11.293303 31 6 0 0.173184 8.772199 14.880766 32 1 0 5.050798 8.091609 0.488454 33 1 0 4.635404 5.108568 3.350068 34 1 0 1.258711 6.267349 3.204530 35 1 0 -0.149989 9.934336 1.585595 36 1 0 2.596418 8.894749 6.619573 37 1 0 1.645806 4.628382 9.985826 38 1 0 1.215743 5.375036 12.012090 39 1 0 0.570180 6.222230 14.214237 40 1 0 0.610973 10.236208 12.694829 41 1 0 1.259165 9.376218 10.469402 42 1 0 4.716442 8.544595 5.032577 43 1 0 5.024279 6.850041 5.480973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091298 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446482 4.551717 0.965013 0.000000 6 N 6.824440 5.200100 5.438445 4.154208 4.670085 7 N 6.485607 5.219792 3.472477 4.011138 4.631437 8 N 5.304822 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654238 4.714384 4.189994 4.253277 10 N 9.320969 14.624136 11.546220 11.681617 11.607390 11 C 7.237399 5.126447 4.671768 4.576501 5.108024 12 C 5.571521 5.288655 4.851070 3.002348 3.660403 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040413 2.343163 3.623949 2.777714 2.479095 17 C 6.329452 1.348745 4.079734 4.160374 3.809671 18 C 7.061736 2.369854 3.618941 5.045790 4.812554 19 C 6.725721 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669966 4.152148 2.852527 2.983030 23 C 1.677689 8.413724 6.561452 4.408488 4.359989 24 C 2.557174 8.555165 6.030660 4.879780 4.868265 25 C 3.983348 9.782110 7.037237 6.335983 6.299526 26 C 4.663469 10.848681 8.385535 7.272906 7.202633 27 C 6.038958 12.024805 9.401066 8.610642 8.532201 28 C 6.743394 12.236897 9.259628 9.102871 9.041416 29 C 6.300851 11.308618 8.062539 8.381100 8.347937 30 C 4.997368 10.053691 6.860061 7.001915 6.985360 31 C 8.165469 13.545682 10.504687 10.525857 10.456584 32 H 8.270154 5.376211 5.223934 5.589573 6.057051 33 H 5.028975 5.671878 5.465385 2.679982 3.333113 34 H 4.751451 2.554159 4.517371 2.435495 1.977628 35 H 8.056511 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102320 2.178625 3.367588 3.651360 37 H 2.408642 9.184600 7.625523 5.178840 5.085917 38 H 4.370200 10.875483 8.763541 7.111133 7.026811 39 H 6.720705 12.874306 10.421994 9.388388 9.293451 40 H 7.134543 11.669072 8.200328 9.014010 8.992986 41 H 4.953860 9.390035 5.925998 6.578301 6.593458 42 H 4.884836 6.213999 2.329873 3.293156 4.059179 43 H 3.906539 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018027 0.000000 10 N 15.521753 14.280856 13.507384 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784540 14.313632 13 C 3.585184 2.425695 1.439022 4.671922 12.096170 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189541 2.854630 4.635381 12.032418 16 C 4.138215 3.715471 3.436216 5.577528 12.896523 17 C 4.756821 4.279628 4.388954 6.618367 13.692382 18 C 5.456780 4.463522 4.868057 6.858606 13.672667 19 C 5.526205 4.016468 4.465336 6.150826 12.900641 20 C 4.936101 3.326329 3.467301 5.038279 12.098098 21 C 5.697710 4.544258 3.747711 2.370785 9.902420 22 C 6.696496 5.792449 4.838673 1.340268 8.877944 23 C 8.456066 7.936225 6.810159 2.298174 7.751986 24 C 8.845828 7.970932 6.994215 1.333311 6.837731 25 C 10.265730 9.271691 8.355295 2.431163 5.370377 26 C 11.274054 10.441439 9.441322 3.705030 4.818494 27 C 12.588215 11.656612 10.705368 4.844057 3.498974 28 C 12.977906 11.827914 10.999130 5.044082 2.586973 29 C 12.119275 10.814860 10.088674 4.204645 3.500544 30 C 10.751454 9.498109 8.740241 2.823604 4.818385 31 C 14.380226 13.175636 12.379700 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604490 14.048783 34 H 3.986426 4.119105 3.586371 5.783666 13.121938 35 H 6.248041 5.345278 5.864589 7.790649 14.360268 36 H 6.181290 4.672946 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659215 3.329790 7.685729 38 H 11.133197 10.508590 9.417440 4.060040 5.615701 39 H 13.393073 12.563426 11.562100 5.803322 3.480411 40 H 12.605080 11.152327 10.535753 4.841763 3.482130 41 H 10.143400 8.745956 8.096389 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939634 43 H 4.000227 3.234138 2.078040 4.615479 11.876847 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554653 1.394138 17 C 4.484047 4.662721 4.679594 3.816507 2.384691 18 C 4.846519 5.426306 5.059813 4.341660 2.786182 19 C 4.737686 5.332205 4.409653 3.853986 2.430857 20 C 4.279148 4.463319 3.140738 2.575024 1.390570 21 C 5.591886 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505278 3.566562 2.556361 3.606766 23 C 8.790179 7.191607 5.612906 4.708323 5.823905 24 C 8.970258 7.611200 5.671974 4.773422 5.745353 25 C 10.326426 9.036633 6.992264 6.141007 7.019360 26 C 11.445218 10.012346 8.103789 7.268107 8.220360 27 C 12.703495 11.332633 9.339149 8.525807 9.414736 28 C 12.949469 11.760819 9.600892 8.809953 9.569103 29 C 11.978212 10.949326 8.689272 7.912452 8.565510 30 C 10.639349 9.579435 7.350085 6.542335 7.238000 31 C 14.319131 13.168333 10.973052 10.203267 10.921852 32 H 1.077315 3.125852 4.441174 5.198654 4.726540 33 H 3.142787 1.075936 2.841078 3.309878 3.996331 34 H 4.281571 3.495618 3.790399 2.785577 2.174601 35 H 5.599837 6.360383 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919357 6.519950 5.651815 6.783940 38 H 11.431144 9.853905 8.140487 7.309866 8.352746 39 H 13.577064 12.121199 10.214493 9.408617 10.341061 40 H 12.355928 11.481618 9.144057 8.407531 8.939553 41 H 9.922682 9.027015 6.720268 5.935696 6.508203 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989619 22 C 4.493589 5.663694 6.080708 5.486727 4.280964 23 C 6.428906 7.626260 8.221022 7.785524 6.640192 24 C 6.542744 7.631288 7.995665 7.390472 6.288646 25 C 7.847275 8.848308 9.094598 8.426518 7.403394 26 C 8.958366 9.997021 10.337674 9.740020 8.707107 27 C 10.182779 11.159392 11.410314 10.767126 9.791407 28 C 10.424239 11.299709 11.381117 10.642127 9.749585 29 C 9.493085 10.303407 10.270046 9.458859 8.609901 30 C 8.170642 9.037069 9.070512 8.278986 7.361042 31 C 11.782924 12.611074 12.632063 11.872369 11.032868 32 H 4.727757 4.846376 5.039515 5.006926 4.811608 33 H 4.037214 5.143719 6.065611 6.028274 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285104 8.489986 9.163074 8.797466 7.665735 38 H 8.994250 10.101192 10.579192 10.071949 8.995309 39 H 11.057546 12.058772 12.370263 11.770189 10.782693 40 H 9.912303 10.625195 10.452801 9.575850 8.819583 41 H 7.512308 8.309445 8.229432 7.363756 6.486495 42 H 4.061178 5.005282 5.089753 4.185942 2.943367 43 H 4.396195 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250796 2.783405 29 C 6.455517 5.537545 4.960201 3.745662 2.413893 30 C 5.092591 4.157118 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810814 9.939995 11.273082 33 H 4.633601 5.291902 6.671388 7.268042 8.717079 34 H 3.878303 4.599224 6.239529 6.582534 7.949906 35 H 6.009765 7.078481 9.169507 8.913319 9.953575 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184345 4.827517 2.704208 2.736298 2.159442 39 H 8.132294 6.856326 5.044686 4.638597 3.393280 40 H 6.936689 6.178684 5.902569 4.610848 3.394544 41 H 4.465489 3.770757 4.061264 2.659502 2.142519 42 H 2.684719 3.866304 6.052692 5.870764 7.065938 43 H 2.813538 3.527637 5.234285 5.434537 6.756274 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425568 13.664836 13.857838 12.840416 11.518112 33 H 9.579764 10.930233 11.475752 10.773866 9.402841 34 H 8.945666 10.224697 10.606022 9.788264 8.446698 35 H 11.192892 12.221521 12.140946 11.013370 9.866781 36 H 6.234948 7.305256 7.293861 6.206352 4.909521 37 H 2.874582 4.204882 5.250233 5.291629 4.305900 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261410 9.411300 9.524874 8.513820 7.228500 43 H 7.754833 9.008835 9.374913 8.573764 7.248279 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895371 4.154507 0.000000 34 H 11.991127 5.008485 3.572956 0.000000 35 H 13.349779 5.625615 7.021495 4.248786 0.000000 36 H 8.610132 6.652792 5.402065 4.511675 5.827901 37 H 6.580294 10.667146 7.293940 6.987276 10.096629 38 H 4.566940 12.445145 9.316422 8.852750 11.461425 39 H 2.665372 14.559109 11.653174 11.031308 13.182602 40 H 2.667078 13.164610 11.393564 10.307142 11.139357 41 H 4.583047 10.753884 8.960845 7.902115 9.012172 42 H 10.848033 4.578869 3.826707 4.525871 6.123333 43 H 10.750997 5.144652 2.779336 4.438607 7.173556 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585886 2.201861 0.000000 39 H 8.302224 4.645081 2.446209 0.000000 40 H 6.530715 6.313263 4.945996 4.292119 0.000000 41 H 4.103808 4.788035 4.288500 4.944303 2.472299 42 H 2.671267 7.021411 8.427017 10.338653 8.855876 43 H 3.372204 6.053392 7.702992 9.823597 9.109508 41 42 43 41 H 0.000000 42 H 6.496417 0.000000 43 H 6.741075 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355669 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981923811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630003210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3193 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3193 998. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001069 -0.000000226 -0.000000552 2 9 -0.000001831 0.000002672 0.000000658 3 9 0.000000789 -0.000000054 0.000000281 4 8 -0.000001578 0.000000073 -0.000000582 5 1 -0.000001669 0.000000658 -0.000000331 6 7 -0.000002460 -0.000000352 -0.000001141 7 7 -0.000000946 -0.000000524 -0.000000703 8 7 -0.000001272 -0.000000704 -0.000000867 9 7 0.000000644 -0.000000291 0.000000127 10 7 0.000003701 -0.000000750 0.000001091 11 6 -0.000001691 -0.000000331 -0.000000832 12 6 -0.000002160 -0.000000597 -0.000001159 13 6 -0.000000690 -0.000000844 -0.000000678 14 6 -0.000000729 -0.000000086 -0.000000286 15 6 -0.000000580 0.000000781 0.000000122 16 6 -0.000001268 0.000001393 0.000000220 17 6 -0.000001142 0.000001997 0.000000614 18 6 -0.000000348 0.000002016 0.000000905 19 6 0.000000410 0.000001410 0.000000908 20 6 0.000000280 0.000000709 0.000000517 21 6 0.000000011 -0.000000158 -0.000000065 22 6 -0.000000047 -0.000000195 -0.000000202 23 6 -0.000000474 -0.000000342 -0.000000368 24 6 0.000000422 -0.000000376 0.000000038 25 6 0.000001124 -0.000000460 0.000000206 26 6 0.000000943 -0.000000565 0.000000026 27 6 0.000001607 -0.000000710 0.000000271 28 6 0.000002465 -0.000000602 0.000000645 29 6 0.000002664 -0.000000457 0.000000773 30 6 0.000001994 -0.000000442 0.000000585 31 6 0.000003138 -0.000000683 0.000000910 32 1 -0.000001675 -0.000000204 -0.000000766 33 1 -0.000002559 -0.000000617 -0.000001342 34 1 -0.000001919 0.000001393 -0.000000033 35 1 -0.000000263 0.000002624 0.000001244 36 1 0.000000684 -0.000000198 0.000000171 37 1 -0.000000804 -0.000000408 -0.000000540 38 1 0.000000266 -0.000000626 -0.000000218 39 1 0.000001443 -0.000000769 0.000000181 40 1 0.000003332 -0.000000438 0.000001100 41 1 0.000002140 -0.000000295 0.000000697 42 1 -0.000000013 -0.000001069 -0.000000568 43 1 -0.000000873 -0.000001354 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001147 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 0.000000017 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 64 DE= -5.46D-12 DEPred=-1.26D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00093 0.00349 0.00523 0.00617 0.00965 Eigenvalues --- 0.01173 0.01337 0.01516 0.01620 0.01840 Eigenvalues --- 0.01872 0.01884 0.01981 0.02085 0.02119 Eigenvalues --- 0.02125 0.02147 0.02183 0.02189 0.02222 Eigenvalues --- 0.02225 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02315 0.02437 0.02481 0.02501 0.02508 Eigenvalues --- 0.02699 0.03595 0.04710 0.05344 0.05511 Eigenvalues --- 0.05735 0.06427 0.06553 0.07287 0.07410 Eigenvalues --- 0.07954 0.08344 0.09146 0.11896 0.12767 Eigenvalues --- 0.14183 0.15785 0.15902 0.15956 0.15979 Eigenvalues --- 0.16004 0.16006 0.16016 0.16061 0.16110 Eigenvalues --- 0.16144 0.16676 0.19863 0.21519 0.22085 Eigenvalues --- 0.22860 0.23006 0.23124 0.23696 0.23843 Eigenvalues --- 0.23920 0.24315 0.24678 0.24922 0.24999 Eigenvalues --- 0.25155 0.25694 0.25859 0.26127 0.26538 Eigenvalues --- 0.28579 0.29281 0.32930 0.33862 0.34761 Eigenvalues --- 0.34927 0.35465 0.35533 0.35781 0.35842 Eigenvalues --- 0.35878 0.35920 0.35955 0.36161 0.36330 Eigenvalues --- 0.36440 0.36512 0.36838 0.38333 0.40855 Eigenvalues --- 0.41154 0.41528 0.42358 0.42812 0.42973 Eigenvalues --- 0.43864 0.45236 0.45801 0.46282 0.46488 Eigenvalues --- 0.46928 0.47172 0.47565 0.47660 0.50096 Eigenvalues --- 0.50380 0.52076 0.52286 0.52567 0.53465 Eigenvalues --- 0.53864 0.54916 0.56099 0.57377 0.57850 Eigenvalues --- 0.60728 0.67176 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.66399949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69108 0.30892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 -0.00000 0.00000 0.00000 3.17037 R3 2.54876 0.00000 0.00000 -0.00000 0.00000 2.54876 R4 2.60167 -0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 -0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 -0.00000 0.00000 0.00000 2.56485 R8 2.49016 -0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 0.00000 -0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 0.00000 2.71936 R13 2.53274 0.00000 0.00000 -0.00000 0.00000 2.53274 R14 2.51959 0.00000 -0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 -0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 0.00000 2.05594 R21 2.94013 0.00000 -0.00000 0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 -0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 -0.00000 0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 0.00000 2.61314 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 -0.00000 -0.00000 -0.00000 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1.78505 -0.00000 0.00000 -0.00000 -0.00000 1.78505 A5 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A6 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 0.00000 -0.00000 0.00000 -0.00000 1.95730 A9 2.01040 0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15087 -0.00000 -0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 -0.00000 0.00000 2.13908 A15 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 0.00000 -0.00000 0.00000 -0.00000 1.92793 A19 1.88807 -0.00000 0.00000 -0.00000 0.00000 1.88807 A20 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A21 1.83145 -0.00000 -0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 0.00000 -0.00000 0.00000 -0.00000 0.05327 D62 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 -0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 -0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 -0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03858 D68 3.05660 0.00000 0.00000 -0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 0.00000 -0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 -0.00000 0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 -0.00000 0.00000 -0.00000 -3.11450 D73 -3.06511 0.00000 -0.00000 0.00000 0.00000 -3.06511 D74 0.01700 0.00000 -0.00000 0.00000 -0.00000 0.01700 D75 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D76 3.13379 -0.00000 -0.00000 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-0.00000 -0.00387 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D97 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.876114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233652 5.343577 7.762206 2 9 0 -0.195011 7.364018 1.413509 3 9 0 2.992385 10.100953 4.849068 4 8 0 2.756183 5.899028 5.089614 5 1 0 1.812940 5.707972 5.018623 6 7 0 4.877356 6.224749 1.532652 7 7 0 4.821740 8.232511 2.564230 8 7 0 4.703581 7.230621 3.463411 9 7 0 1.900896 7.716474 8.766763 10 7 0 -0.131964 9.170410 15.925518 11 6 0 4.926995 7.576962 1.426763 12 6 0 4.727074 6.045705 2.829489 13 6 0 4.438118 7.513936 4.849068 14 6 0 2.942628 7.292081 5.172723 15 6 0 2.057946 8.056951 4.146570 16 6 0 1.276796 7.345978 3.236658 17 6 0 0.554171 8.056427 2.295784 18 6 0 0.536887 9.448113 2.272042 19 6 0 1.343638 10.154684 3.147396 20 6 0 2.096034 9.442711 4.037462 21 6 0 2.588076 7.820708 6.500148 22 6 0 2.231506 7.104678 7.621022 23 6 0 1.795014 5.502431 9.373728 24 6 0 1.660196 6.847715 9.749127 25 6 0 1.278621 7.323805 11.083903 26 6 0 1.082924 6.438474 12.146834 27 6 0 0.720047 6.909326 13.394829 28 6 0 0.548808 8.281883 13.593245 29 6 0 0.744174 9.176238 12.536395 30 6 0 1.106475 8.695372 11.293301 31 6 0 0.173186 8.772198 14.880767 32 1 0 5.050801 8.091606 0.488455 33 1 0 4.635400 5.108566 3.350069 34 1 0 1.258709 6.267351 3.204529 35 1 0 -0.149983 9.934341 1.585592 36 1 0 2.596417 8.894749 6.619573 37 1 0 1.645802 4.628382 9.985826 38 1 0 1.215763 5.375037 12.012095 39 1 0 0.570201 6.222231 14.214242 40 1 0 0.610954 10.236206 12.694825 41 1 0 1.259145 9.376216 10.469398 42 1 0 4.716442 8.544593 5.032578 43 1 0 5.024277 6.850038 5.480974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091300 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446482 4.551717 0.965013 0.000000 6 N 6.824439 5.200099 5.438446 4.154208 4.670085 7 N 6.485606 5.219792 3.472478 4.011138 4.631438 8 N 5.304821 5.311882 3.617603 2.865316 3.618418 9 N 2.598173 7.654240 4.714384 4.189994 4.253278 10 N 9.320969 14.624139 11.546221 11.681617 11.607390 11 C 7.237399 5.126447 4.671769 4.576501 5.108025 12 C 5.571520 5.288655 4.851071 3.002347 3.660403 13 C 4.249295 5.769872 2.963579 2.344077 3.190896 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523946 3.609099 2.354702 2.456318 2.517580 16 C 5.040413 2.343163 3.623948 2.777714 2.479095 17 C 6.329453 1.348745 4.079734 4.160374 3.809671 18 C 7.061737 2.369854 3.618941 5.045790 4.812554 19 C 6.725722 3.627895 2.370008 4.886522 4.847162 20 C 5.540357 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816187 2.844126 2.389711 2.694328 22 C 1.766752 6.669967 4.152148 2.852526 2.983030 23 C 1.677689 8.413726 6.561452 4.408488 4.359989 24 C 2.557174 8.555167 6.030660 4.879780 4.868266 25 C 3.983348 9.782112 7.037237 6.335983 6.299527 26 C 4.663469 10.848688 8.385534 7.272906 7.202635 27 C 6.038958 12.024812 9.401065 8.610642 8.532203 28 C 6.743394 12.236900 9.259628 9.102871 9.041416 29 C 6.300851 11.308616 8.062539 8.381100 8.347936 30 C 4.997368 10.053689 6.860062 7.001915 6.985359 31 C 8.165468 13.545685 10.504687 10.525857 10.456585 32 H 8.270154 5.376211 5.223935 5.589573 6.057052 33 H 5.028974 5.671878 5.465385 2.679982 3.333113 34 H 4.751451 2.554159 4.517371 2.435495 1.977628 35 H 8.056512 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102321 2.178625 3.367588 3.651360 37 H 2.408642 9.184602 7.625523 5.178840 5.085917 38 H 4.370200 10.875493 8.763540 7.111133 7.026815 39 H 6.720705 12.874316 10.421994 9.388388 9.293454 40 H 7.134543 11.669068 8.200329 9.014009 8.992984 41 H 4.953860 9.390028 5.925999 6.578300 6.593455 42 H 4.884835 6.213999 2.329873 3.293156 4.059179 43 H 3.906537 6.636973 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018026 0.000000 10 N 15.521752 14.280856 13.507383 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784539 14.313631 13 C 3.585184 2.425695 1.439022 4.671922 12.096169 14 C 4.258226 3.349583 2.454890 3.765957 11.340363 15 C 4.258944 3.189542 2.854630 4.635382 12.032419 16 C 4.138215 3.715471 3.436216 5.577529 12.896525 17 C 4.756821 4.279628 4.388954 6.618368 13.692384 18 C 5.456780 4.463522 4.868056 6.858607 13.672670 19 C 5.526205 4.016469 4.465336 6.150828 12.900643 20 C 4.936102 3.326329 3.467301 5.038279 12.098100 21 C 5.697710 4.544259 3.747711 2.370785 9.902420 22 C 6.696495 5.792449 4.838672 1.340268 8.877944 23 C 8.456065 7.936225 6.810158 2.298174 7.751986 24 C 8.845827 7.970932 6.994214 1.333311 6.837731 25 C 10.265730 9.271691 8.355294 2.431163 5.370376 26 C 11.274052 10.441437 9.441319 3.705030 4.818494 27 C 12.588213 11.656610 10.705365 4.844057 3.498974 28 C 12.977905 11.827914 10.999129 5.044082 2.586973 29 C 12.119275 10.814862 10.088676 4.204646 3.500544 30 C 10.751455 9.498110 8.740243 2.823604 4.818385 31 C 14.380225 13.175636 12.379700 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604489 14.048782 34 H 3.986426 4.119104 3.586370 5.783667 13.121940 35 H 6.248041 5.345277 5.864588 7.790651 14.360272 36 H 6.181290 4.672946 4.143770 2.546076 9.701580 37 H 9.189531 8.840611 7.659214 3.329790 7.685728 38 H 11.133194 10.508586 9.417435 4.060039 5.615701 39 H 13.393070 12.563423 11.562096 5.803322 3.480411 40 H 12.605081 11.152330 10.535756 4.841764 3.482130 41 H 10.143402 8.745960 8.096392 2.462834 5.634429 42 H 4.202029 2.490225 2.046698 4.749444 11.939633 43 H 4.000227 3.234138 2.078040 4.615477 11.876845 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248657 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080811 3.709571 3.552750 2.554652 1.394138 17 C 4.484046 4.662721 4.679594 3.816507 2.384691 18 C 4.846519 5.426306 5.059813 4.341660 2.786182 19 C 4.737686 5.332205 4.409653 3.853986 2.430857 20 C 4.279148 4.463319 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424083 22 C 6.771821 5.505277 3.566562 2.556361 3.606767 23 C 8.790178 7.191605 5.612905 4.708323 5.823906 24 C 8.970257 7.611199 5.671973 4.773422 5.745354 25 C 10.326426 9.036632 6.992263 6.141007 7.019361 26 C 11.445216 10.012343 8.103786 7.268106 8.220363 27 C 12.703494 11.332630 9.339145 8.525807 9.414738 28 C 12.949468 11.760818 9.600891 8.809953 9.569104 29 C 11.978214 10.949327 8.689273 7.912453 8.565510 30 C 10.639351 9.579435 7.350087 6.542335 7.237999 31 C 14.319131 13.168332 10.973051 10.203267 10.921853 32 H 1.077315 3.125852 4.441174 5.198654 4.726541 33 H 3.142787 1.075936 2.841078 3.309877 3.996331 34 H 4.281571 3.495617 3.790399 2.785577 2.174601 35 H 5.599837 6.360382 6.128565 5.423402 3.867577 36 H 5.842383 5.198220 2.903997 2.186729 2.666008 37 H 9.629014 7.919356 6.519949 5.651814 6.783941 38 H 11.431141 9.853901 8.140481 7.309865 8.352749 39 H 13.577061 12.121195 10.214489 9.408616 10.341064 40 H 12.355930 11.481620 9.144061 8.407532 8.939552 41 H 9.922685 9.027017 6.720272 5.935696 6.508201 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548971 4.676431 4.973199 4.270482 2.989620 22 C 4.493590 5.663695 6.080709 5.486727 4.280965 23 C 6.428907 7.626262 8.221024 7.785525 6.640192 24 C 6.542745 7.631290 7.995667 7.390473 6.288647 25 C 7.847277 8.848310 9.094600 8.426520 7.403395 26 C 8.958370 9.997027 10.337680 9.740024 8.707110 27 C 10.182783 11.159397 11.410319 10.767130 9.791409 28 C 10.424241 11.299712 11.381120 10.642129 9.749586 29 C 9.493085 10.303406 10.270045 9.458859 8.609901 30 C 8.170641 9.037068 9.070511 8.278985 7.361042 31 C 11.782926 12.611077 12.632066 11.872372 11.032869 32 H 4.727757 4.846376 5.039515 5.006926 4.811609 33 H 4.037214 5.143718 6.065610 6.028273 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854761 4.842407 3.900372 2.686623 37 H 7.285106 8.489988 9.163076 8.797467 7.665736 38 H 8.994256 10.101201 10.579200 10.071954 8.995311 39 H 11.057552 12.058780 12.370270 11.770194 10.782695 40 H 9.912300 10.625192 10.452798 9.575848 8.819583 41 H 7.512304 8.309440 8.229427 7.363753 6.486494 42 H 4.061178 5.005281 5.089753 4.185941 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005091 4.716571 3.012203 2.499945 1.397116 27 C 7.201164 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783405 29 C 6.455518 5.537545 4.960201 3.745662 2.413893 30 C 5.092592 4.157118 3.788630 2.470813 1.398098 31 C 8.773357 7.727949 6.606753 5.678782 4.211414 32 H 6.502219 7.732785 9.810813 9.939995 11.273082 33 H 4.633600 5.291901 6.671386 7.268041 8.717077 34 H 3.878304 4.599224 6.239531 6.582536 7.949907 35 H 6.009765 7.078482 9.169509 8.913322 9.953578 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933581 38 H 6.184344 4.827516 2.704209 2.736298 2.159442 39 H 8.132293 6.856325 5.044687 4.638597 3.393280 40 H 6.936690 6.178684 5.902569 4.610848 3.394544 41 H 4.465490 3.770758 4.061263 2.659502 2.142519 42 H 2.684719 3.866304 6.052691 5.870763 7.065937 43 H 2.813537 3.527636 5.234283 5.434535 6.756272 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425566 13.664835 13.857838 12.840418 11.518113 33 H 9.579761 10.930230 11.475750 10.773866 9.402841 34 H 8.945670 10.224700 10.606023 9.788263 8.446697 35 H 11.192899 12.221528 12.140950 11.013370 9.866779 36 H 6.234947 7.305255 7.293861 6.206353 4.909522 37 H 2.874582 4.204881 5.250232 5.291629 4.305899 38 H 1.080138 2.124083 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261406 9.411297 9.524874 8.513822 7.228502 43 H 7.754827 9.008830 9.374911 8.573766 7.248281 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895369 4.154507 0.000000 34 H 11.991128 5.008485 3.572955 0.000000 35 H 13.349782 5.625614 7.021495 4.248786 0.000000 36 H 8.610133 6.652793 5.402064 4.511675 5.827901 37 H 6.580293 10.667145 7.293939 6.987278 10.096632 38 H 4.566940 12.445142 9.316417 8.852756 11.461435 39 H 2.665372 14.559107 11.653170 11.031313 13.182611 40 H 2.667078 13.164612 11.393565 10.307139 11.139354 41 H 4.583047 10.753887 8.960847 7.902111 9.012167 42 H 10.848032 4.578869 3.826707 4.525870 6.123332 43 H 10.750995 5.144652 2.779336 4.438607 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585884 2.201862 0.000000 39 H 8.302223 4.645081 2.446209 0.000000 40 H 6.530716 6.313262 4.945996 4.292119 0.000000 41 H 4.103810 4.788034 4.288500 4.944303 2.472299 42 H 2.671267 7.021410 8.427010 10.338648 8.855880 43 H 3.372204 6.053391 7.702984 9.823590 9.109512 41 42 43 41 H 0.000000 42 H 6.496423 0.000000 43 H 6.741080 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355670 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0981780724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0629860121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2535 364. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 4 cycles NFock= 4 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 -0.000001067 -0.000000254 -0.000000523 2 9 -0.000001816 0.000002682 0.000000679 3 9 0.000000868 0.000000011 0.000000349 4 8 -0.000001548 0.000000082 -0.000000575 5 1 -0.000001697 0.000000647 -0.000000334 6 7 -0.000002454 -0.000000345 -0.000001162 7 7 -0.000000957 -0.000000565 -0.000000654 8 7 -0.000001273 -0.000000697 -0.000000862 9 7 0.000000647 -0.000000321 0.000000112 10 7 0.000003713 -0.000000768 0.000001043 11 6 -0.000001691 -0.000000348 -0.000000862 12 6 -0.000002165 -0.000000538 -0.000001140 13 6 -0.000000674 -0.000000867 -0.000000724 14 6 -0.000000706 -0.000000045 -0.000000307 15 6 -0.000000562 0.000000655 0.000000160 16 6 -0.000001277 0.000001389 0.000000202 17 6 -0.000001142 0.000002031 0.000000601 18 6 -0.000000348 0.000001990 0.000000920 19 6 0.000000339 0.000001479 0.000000826 20 6 0.000000218 0.000000671 0.000000466 21 6 0.000000004 -0.000000169 -0.000000057 22 6 -0.000000075 -0.000000176 -0.000000108 23 6 -0.000000477 -0.000000352 -0.000000388 24 6 0.000000441 -0.000000340 -0.000000063 25 6 0.000001129 -0.000000460 0.000000208 26 6 0.000000933 -0.000000588 0.000000046 27 6 0.000001596 -0.000000727 0.000000271 28 6 0.000002474 -0.000000630 0.000000618 29 6 0.000002678 -0.000000442 0.000000758 30 6 0.000002007 -0.000000410 0.000000568 31 6 0.000003108 -0.000000638 0.000001025 32 1 -0.000001675 -0.000000201 -0.000000772 33 1 -0.000002558 -0.000000628 -0.000001340 34 1 -0.000001917 0.000001406 -0.000000032 35 1 -0.000000246 0.000002615 0.000001264 36 1 0.000000682 -0.000000192 0.000000170 37 1 -0.000000799 -0.000000406 -0.000000540 38 1 0.000000254 -0.000000630 -0.000000225 39 1 0.000001429 -0.000000770 0.000000179 40 1 0.000003342 -0.000000427 0.000001106 41 1 0.000002152 -0.000000303 0.000000705 42 1 -0.000000013 -0.000001068 -0.000000559 43 1 -0.000000876 -0.000001352 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000015 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 65 DE= 1.41D-11 DEPred=-1.88D-12 R=-7.51D+00 Trust test=-7.51D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00092 0.00330 0.00508 0.00611 0.00976 Eigenvalues --- 0.01168 0.01334 0.01521 0.01620 0.01840 Eigenvalues --- 0.01880 0.01894 0.01966 0.02091 0.02119 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02234 0.02254 0.02258 0.02292 Eigenvalues --- 0.02329 0.02446 0.02481 0.02504 0.02515 Eigenvalues --- 0.02701 0.03599 0.04718 0.05335 0.05525 Eigenvalues --- 0.05767 0.06411 0.06516 0.07290 0.07435 Eigenvalues --- 0.07951 0.08347 0.09150 0.11949 0.12781 Eigenvalues --- 0.14334 0.15795 0.15898 0.15953 0.15986 Eigenvalues --- 0.16004 0.16006 0.16016 0.16066 0.16113 Eigenvalues --- 0.16145 0.16676 0.19789 0.21590 0.22099 Eigenvalues --- 0.22861 0.23004 0.23135 0.23678 0.23819 Eigenvalues --- 0.23933 0.24321 0.24683 0.24920 0.24999 Eigenvalues --- 0.25155 0.25692 0.25859 0.26144 0.26553 Eigenvalues --- 0.28602 0.29292 0.32928 0.33970 0.34773 Eigenvalues --- 0.34921 0.35454 0.35539 0.35780 0.35843 Eigenvalues --- 0.35878 0.35922 0.35954 0.36163 0.36330 Eigenvalues --- 0.36441 0.36519 0.36847 0.38374 0.40865 Eigenvalues --- 0.41223 0.41516 0.42439 0.42807 0.42974 Eigenvalues --- 0.43870 0.45203 0.45834 0.46280 0.46471 Eigenvalues --- 0.46923 0.47192 0.47558 0.47656 0.50106 Eigenvalues --- 0.50379 0.52195 0.52267 0.52566 0.53503 Eigenvalues --- 0.53826 0.54949 0.56066 0.57442 0.57748 Eigenvalues --- 0.60719 0.67227 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.10878595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19529230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 -0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 -0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 -0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 -0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 0.00000 0.00000 2.25359 A8 1.95730 -0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 -0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95001 A26 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A37 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 -0.00000 -0.00000 2.03537 A41 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 -0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A51 2.22997 -0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75897 -0.00000 0.00000 -0.00000 -0.00000 1.75897 D21 -0.34862 0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 0.00000 0.00000 1.21170 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18759 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 0.00000 0.00000 1.01809 D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24317 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88819 D51 -3.08640 -0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 0.00000 0.00000 -3.11450 D73 -3.06511 -0.00000 0.00000 0.00000 0.00000 -3.06510 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08771 -0.00000 0.00000 -0.00003 -0.00003 -3.08773 D80 0.05495 -0.00000 0.00000 -0.00002 -0.00002 0.05492 D81 0.06431 -0.00000 0.00000 -0.00003 -0.00003 0.06429 D82 -3.07622 -0.00000 0.00000 -0.00003 -0.00003 -3.07624 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00210 D86 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.398743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233661 5.343577 7.762207 2 9 0 -0.195015 7.364005 1.413516 3 9 0 2.992379 10.100954 4.849067 4 8 0 2.756192 5.899028 5.089615 5 1 0 1.812950 5.707968 5.018625 6 7 0 4.877356 6.224755 1.532649 7 7 0 4.821734 8.232517 2.564227 8 7 0 4.703583 7.230627 3.463408 9 7 0 1.900899 7.716474 8.766763 10 7 0 -0.131971 9.170412 15.925515 11 6 0 4.926989 7.576968 1.426759 12 6 0 4.727079 6.045711 2.829486 13 6 0 4.438121 7.513942 4.849065 14 6 0 2.942632 7.292082 5.172724 15 6 0 2.057946 8.056948 4.146572 16 6 0 1.276796 7.345971 3.236662 17 6 0 0.554167 8.056418 2.295790 18 6 0 0.536878 9.448104 2.272046 19 6 0 1.343629 10.154678 3.147398 20 6 0 2.096029 9.442708 4.037463 21 6 0 2.588080 7.820708 6.500149 22 6 0 2.231512 7.104678 7.621023 23 6 0 1.795021 5.502430 9.373729 24 6 0 1.660200 6.847715 9.749127 25 6 0 1.278622 7.323805 11.083902 26 6 0 1.082897 6.438472 12.146827 27 6 0 0.720017 6.909324 13.394821 28 6 0 0.548805 8.281884 13.593244 29 6 0 0.744200 9.176241 12.536400 30 6 0 1.106502 8.695374 11.293306 31 6 0 0.173181 8.772200 14.880764 32 1 0 5.050790 8.091613 0.488451 33 1 0 4.635411 5.108571 3.350067 34 1 0 1.258713 6.267345 3.204534 35 1 0 -0.149995 9.934329 1.585598 36 1 0 2.596419 8.894750 6.619573 37 1 0 1.645812 4.628382 9.985827 38 1 0 1.215712 5.375033 12.012083 39 1 0 0.570148 6.222228 14.214229 40 1 0 0.611001 10.236211 12.694835 41 1 0 1.259195 9.376220 10.469409 42 1 0 4.716442 8.544599 5.032575 43 1 0 5.024283 6.850045 5.480970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091296 0.000000 3 F 5.629803 5.427096 0.000000 4 O 2.779265 4.936546 4.215428 0.000000 5 H 2.799469 4.446480 4.551717 0.965013 0.000000 6 N 6.824441 5.200099 5.438444 4.154208 4.670083 7 N 6.485607 5.219791 3.472476 4.011137 4.631436 8 N 5.304823 5.311883 3.617602 2.865316 3.618418 9 N 2.598173 7.654235 4.714384 4.189994 4.253277 10 N 9.320970 14.624131 11.546219 11.681617 11.607390 11 C 7.237400 5.126446 4.671767 4.576500 5.108023 12 C 5.571523 5.288656 4.851070 3.002348 3.660402 13 C 4.249297 5.769872 2.963579 2.344077 3.190895 14 C 3.317339 4.897105 2.827895 1.407930 1.951754 15 C 4.523945 3.609099 2.354702 2.456318 2.517579 16 C 5.040411 2.343163 3.623949 2.777714 2.479094 17 C 6.329450 1.348745 4.079734 4.160374 3.809670 18 C 7.061734 2.369854 3.618941 5.045789 4.812553 19 C 6.725720 3.627895 2.370008 4.886522 4.847162 20 C 5.540356 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816186 2.844126 2.389711 2.694329 22 C 1.766752 6.669964 4.152148 2.852527 2.983030 23 C 1.677689 8.413720 6.561452 4.408488 4.359988 24 C 2.557174 8.555161 6.030660 4.879780 4.868265 25 C 3.983348 9.782105 7.037236 6.335983 6.299526 26 C 4.663469 10.848670 8.385535 7.272906 7.202630 27 C 6.038958 12.024794 9.401066 8.610642 8.532199 28 C 6.743395 12.236892 9.259627 9.102871 9.041415 29 C 6.300851 11.308619 8.062537 8.381101 8.347939 30 C 4.997369 10.053693 6.860059 7.001915 6.985363 31 C 8.165469 13.545676 10.504686 10.525857 10.456584 32 H 8.270154 5.376209 5.223933 5.589572 6.057049 33 H 5.028977 5.671880 5.465386 2.679984 3.333114 34 H 4.751449 2.554159 4.517371 2.435495 1.977627 35 H 8.056509 2.576471 4.533488 6.083397 5.788001 36 H 3.748071 6.102320 2.178625 3.367588 3.651361 37 H 2.408642 9.184595 7.625523 5.178839 5.085916 38 H 4.370201 10.875467 8.763543 7.111133 7.026806 39 H 6.720706 12.874291 10.421995 9.388388 9.293447 40 H 7.134544 11.669078 8.200325 9.014010 8.992990 41 H 4.953860 9.390044 5.925995 6.578301 6.593463 42 H 4.884837 6.213999 2.329873 3.293156 4.059179 43 H 3.906541 6.636973 3.885402 2.490347 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963474 6.875248 6.018028 0.000000 10 N 15.521754 14.280857 13.507385 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438461 12 C 1.317735 2.204868 1.344037 6.784541 14.313633 13 C 3.585184 2.425695 1.439022 4.671924 12.096172 14 C 4.258225 3.349582 2.454890 3.765957 11.340363 15 C 4.258943 3.189540 2.854630 4.635380 12.032416 16 C 4.138214 3.715470 3.436217 5.577526 12.896520 17 C 4.756820 4.279627 4.388954 6.618364 13.692377 18 C 5.456778 4.463520 4.868056 6.858604 13.672662 19 C 5.526204 4.016467 4.465336 6.150825 12.900638 20 C 4.936101 3.326328 3.467301 5.038278 12.098096 21 C 5.697710 4.544258 3.747712 2.370785 9.902419 22 C 6.696496 5.792449 4.838674 1.340268 8.877944 23 C 8.456067 7.936226 6.810161 2.298174 7.751986 24 C 8.845828 7.970933 6.994217 1.333311 6.837731 25 C 10.265731 9.271692 8.355296 2.431163 5.370377 26 C 11.274057 10.441443 9.441326 3.705030 4.818494 27 C 12.588217 11.656616 10.705372 4.844057 3.498974 28 C 12.977907 11.827915 10.999131 5.044082 2.586973 29 C 12.119273 10.814857 10.088673 4.204645 3.500544 30 C 10.751452 9.498106 8.740239 2.823603 4.818385 31 C 14.380226 13.175637 12.379702 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865269 16.319552 33 H 2.146488 3.226655 2.126174 6.604491 14.048786 34 H 3.986426 4.119104 3.586371 5.783664 13.121935 35 H 6.248040 5.345276 5.864588 7.790647 14.360262 36 H 6.181290 4.672945 4.143769 2.546076 9.701580 37 H 9.189532 8.840612 7.659216 3.329790 7.685730 38 H 11.133203 10.508597 9.417448 4.060040 5.615701 39 H 13.393077 12.563431 11.562106 5.803323 3.480411 40 H 12.605077 11.152322 10.535749 4.841763 3.482130 41 H 10.143396 8.745950 8.096383 2.462833 5.634430 42 H 4.202029 2.490225 2.046698 4.749446 11.939636 43 H 4.000227 3.234138 2.078040 4.615481 11.876851 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248656 3.198195 1.546113 0.000000 15 C 3.982358 3.592223 2.540391 1.555852 0.000000 16 C 4.080810 3.709572 3.552750 2.554652 1.394138 17 C 4.484045 4.662722 4.679594 3.816507 2.384691 18 C 4.846517 5.426306 5.059813 4.341660 2.786182 19 C 4.737684 5.332205 4.409653 3.853986 2.430857 20 C 4.279146 4.463320 3.140738 2.575024 1.390570 21 C 5.591886 4.604313 2.498566 1.472145 2.424082 22 C 6.771821 5.505279 3.566563 2.556361 3.606765 23 C 8.790180 7.191608 5.612908 4.708323 5.823904 24 C 8.970258 7.611201 5.671976 4.773423 5.745352 25 C 10.326427 9.036635 6.992266 6.141007 7.019358 26 C 11.445221 10.012351 8.103795 7.268107 8.220357 27 C 12.703498 11.332637 9.339154 8.525808 9.414733 28 C 12.949469 11.760821 9.600894 8.809953 9.569101 29 C 11.978210 10.949325 8.689270 7.912452 8.565510 30 C 10.639347 9.579433 7.350082 6.542334 7.238000 31 C 14.319131 13.168334 10.973054 10.203267 10.921850 32 H 1.077315 3.125852 4.441174 5.198653 4.726539 33 H 3.142787 1.075936 2.841079 3.309879 3.996332 34 H 4.281570 3.495618 3.790399 2.785577 2.174601 35 H 5.599835 6.360383 6.128565 5.423402 3.867577 36 H 5.842382 5.198220 2.903996 2.186729 2.666008 37 H 9.629015 7.919359 6.519952 5.651814 6.783938 38 H 11.431149 9.853913 8.140496 7.309868 8.352741 39 H 13.577068 12.121204 10.214501 9.408618 10.341056 40 H 12.355924 11.481616 9.144053 8.407530 8.939554 41 H 9.922678 9.027011 6.720261 5.935694 6.508206 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120014 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548970 4.676430 4.973198 4.270482 2.989619 22 C 4.493588 5.663692 6.080706 5.486726 4.280964 23 C 6.428903 7.626257 8.221019 7.785522 6.640191 24 C 6.542741 7.631285 7.995662 7.390470 6.288644 25 C 7.847272 8.848304 9.094594 8.426516 7.403392 26 C 8.958359 9.997012 10.337665 9.740015 8.707104 27 C 10.182773 11.159383 11.410305 10.767120 9.791404 28 C 10.424236 11.299705 11.381113 10.642123 9.749583 29 C 9.493086 10.303408 10.270047 9.458859 8.609900 30 C 8.170643 9.037071 9.070514 8.278986 7.361042 31 C 11.782921 12.611070 12.632059 11.872366 11.032865 32 H 4.727755 4.846373 5.039512 5.006923 4.811606 33 H 4.037216 5.143720 6.065612 6.028275 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385460 2.127620 1.086012 2.172254 3.361244 36 H 3.947684 4.854761 4.842407 3.900372 2.686623 37 H 7.285101 8.489982 9.163071 8.797464 7.665734 38 H 8.994240 10.101179 10.579180 10.071941 8.995305 39 H 11.057537 12.058760 12.370251 11.770182 10.782689 40 H 9.912306 10.625200 10.452805 9.575852 8.819583 41 H 7.512313 8.309452 8.229439 7.363760 6.486497 42 H 4.061179 5.005282 5.089754 4.185942 2.943367 43 H 4.396194 5.619845 6.097861 5.469312 4.168968 21 22 23 24 25 21 C 0.000000 22 C 1.377026 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005092 4.716572 3.012203 2.499945 1.397116 27 C 7.201165 5.971559 4.393650 3.765478 2.413333 28 C 7.394817 6.315436 5.204106 4.250797 2.783405 29 C 6.455517 5.537545 4.960202 3.745662 2.413893 30 C 5.092590 4.157117 3.788631 2.470813 1.398098 31 C 8.773357 7.727949 6.606754 5.678782 4.211414 32 H 6.502218 7.732785 9.810814 9.939995 11.273082 33 H 4.633602 5.291903 6.671390 7.268045 8.717081 34 H 3.878303 4.599222 6.239526 6.582532 7.949903 35 H 6.009764 7.078479 9.169504 8.913316 9.953571 36 H 1.080693 2.083367 4.442459 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231966 2.933582 38 H 6.184346 4.827518 2.704208 2.736299 2.159442 39 H 8.132295 6.856326 5.044687 4.638597 3.393280 40 H 6.936688 6.178683 5.902570 4.610848 3.394545 41 H 4.465487 3.770756 4.061264 2.659502 2.142519 42 H 2.684719 3.866305 6.052694 5.870766 7.065940 43 H 2.813538 3.527639 5.234288 5.434540 6.756277 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413019 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425570 13.664838 13.857838 12.840413 11.518109 33 H 9.579770 10.930238 11.475754 10.773866 9.402840 34 H 8.945659 10.224690 10.606019 9.788265 8.446700 35 H 11.192882 12.221511 12.140942 11.013372 9.866783 36 H 6.234949 7.305257 7.293861 6.206351 4.909520 37 H 2.874582 4.204882 5.250234 5.291631 4.305901 38 H 1.080138 2.124082 3.375591 3.866059 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079663 42 H 8.261417 9.411307 9.524876 8.513817 7.228496 43 H 7.754842 9.008843 9.374916 8.573762 7.248276 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895373 4.154507 0.000000 34 H 11.991124 5.008483 3.572958 0.000000 35 H 13.349773 5.625611 7.021496 4.248786 0.000000 36 H 8.610132 6.652791 5.402065 4.511675 5.827901 37 H 6.580295 10.667146 7.293942 6.987273 10.096626 38 H 4.566940 12.445149 9.316430 8.852740 11.461411 39 H 2.665372 14.559112 11.653180 11.031299 13.182588 40 H 2.667078 13.164606 11.393562 10.307146 11.139363 41 H 4.583048 10.753880 8.960842 7.902121 9.012181 42 H 10.848035 4.578870 3.826707 4.525871 6.123333 43 H 10.751000 5.144652 2.779335 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585888 2.201860 0.000000 39 H 8.302225 4.645081 2.446209 0.000000 40 H 6.530713 6.313265 4.945996 4.292119 0.000000 41 H 4.103805 4.788036 4.288500 4.944303 2.472299 42 H 2.671267 7.021412 8.427028 10.338662 8.855870 43 H 3.372204 6.053395 7.703007 9.823608 9.109502 41 42 43 41 H 0.000000 42 H 6.496408 0.000000 43 H 6.741066 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355668 0.0584278 0.0556298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0982660736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0630740122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2973 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 372. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 -0.000000157 -0.000000523 2 9 -0.000001837 0.000002659 0.000000628 3 9 0.000000756 -0.000000093 0.000000249 4 8 -0.000001559 0.000000056 -0.000000575 5 1 -0.000001685 0.000000658 -0.000000324 6 7 -0.000002388 -0.000000315 -0.000001179 7 7 -0.000000975 -0.000000531 -0.000000689 8 7 -0.000001232 -0.000000730 -0.000000909 9 7 0.000000654 -0.000000212 0.000000088 10 7 0.000003705 -0.000000743 0.000001104 11 6 -0.000001710 -0.000000356 -0.000000844 12 6 -0.000002235 -0.000000562 -0.000001098 13 6 -0.000000695 -0.000000834 -0.000000632 14 6 -0.000000787 -0.000000048 -0.000000215 15 6 -0.000000561 0.000000763 0.000000117 16 6 -0.000001232 0.000001396 0.000000251 17 6 -0.000001163 0.000002004 0.000000615 18 6 -0.000000368 0.000001985 0.000000878 19 6 0.000000400 0.000001487 0.000000905 20 6 0.000000362 0.000000686 0.000000578 21 6 0.000000037 -0.000000171 -0.000000152 22 6 -0.000000011 -0.000000273 -0.000000238 23 6 -0.000000452 -0.000000377 -0.000000438 24 6 0.000000387 -0.000000430 0.000000121 25 6 0.000001136 -0.000000425 0.000000192 26 6 0.000000931 -0.000000577 0.000000071 27 6 0.000001598 -0.000000566 0.000000298 28 6 0.000002466 -0.000000610 0.000000673 29 6 0.000002633 -0.000000531 0.000000887 30 6 0.000001990 -0.000000425 0.000000595 31 6 0.000003169 -0.000000744 0.000000745 32 1 -0.000001669 -0.000000206 -0.000000771 33 1 -0.000002573 -0.000000630 -0.000001338 34 1 -0.000001934 0.000001399 -0.000000042 35 1 -0.000000271 0.000002636 0.000001240 36 1 0.000000681 -0.000000201 0.000000184 37 1 -0.000000809 -0.000000414 -0.000000525 38 1 0.000000282 -0.000000643 -0.000000230 39 1 0.000001456 -0.000000769 0.000000166 40 1 0.000003327 -0.000000448 0.000001084 41 1 0.000002130 -0.000000287 0.000000681 42 1 -0.000000008 -0.000001065 -0.000000570 43 1 -0.000000859 -0.000001355 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 DE= 5.91D-12 DEPred=-1.40D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00350 0.00522 0.00614 0.00960 Eigenvalues --- 0.01169 0.01335 0.01512 0.01620 0.01840 Eigenvalues --- 0.01858 0.01882 0.01981 0.02083 0.02119 Eigenvalues --- 0.02124 0.02144 0.02183 0.02189 0.02222 Eigenvalues --- 0.02225 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02316 0.02436 0.02482 0.02498 0.02508 Eigenvalues --- 0.02702 0.03596 0.04703 0.05343 0.05510 Eigenvalues --- 0.05724 0.06425 0.06536 0.07284 0.07418 Eigenvalues --- 0.07951 0.08343 0.09144 0.11880 0.12772 Eigenvalues --- 0.14243 0.15785 0.15894 0.15954 0.15980 Eigenvalues --- 0.16004 0.16006 0.16016 0.16064 0.16115 Eigenvalues --- 0.16144 0.16681 0.19850 0.21517 0.22083 Eigenvalues --- 0.22849 0.23004 0.23121 0.23700 0.23839 Eigenvalues --- 0.23907 0.24316 0.24676 0.24921 0.24996 Eigenvalues --- 0.25166 0.25687 0.25859 0.26142 0.26558 Eigenvalues --- 0.28590 0.29307 0.32928 0.33895 0.34773 Eigenvalues --- 0.34927 0.35473 0.35535 0.35778 0.35844 Eigenvalues --- 0.35878 0.35924 0.35955 0.36159 0.36329 Eigenvalues --- 0.36442 0.36520 0.36840 0.38241 0.40868 Eigenvalues --- 0.41206 0.41454 0.42409 0.42797 0.42975 Eigenvalues --- 0.43864 0.45218 0.45728 0.46272 0.46501 Eigenvalues --- 0.46926 0.47178 0.47565 0.47645 0.50131 Eigenvalues --- 0.50399 0.52158 0.52274 0.52566 0.53466 Eigenvalues --- 0.53875 0.54933 0.56161 0.57431 0.57867 Eigenvalues --- 0.60741 0.67104 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.98888109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.85781668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R4 2.60167 -0.00000 0.00000 0.00000 0.00000 2.60168 R5 1.82361 -0.00000 0.00000 -0.00000 -0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 0.00000 0.00000 2.53986 R12 2.71936 0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 0.00000 0.00000 0.00000 0.00000 2.53274 R14 2.51959 0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 -0.00000 0.00000 -0.00000 -0.00000 2.03583 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92173 -0.00000 0.00000 0.00000 0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 -0.00000 -0.00000 2.63454 R24 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R25 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R29 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R32 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 -0.00000 0.00000 -0.00000 -0.00000 2.77339 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 -0.00000 0.00000 -0.00000 -0.00000 2.64202 R38 2.61225 -0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04117 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 -0.00000 0.00000 -0.00000 -0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78505 -0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 -0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 -0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A12 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A13 2.21959 0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.91745 -0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A19 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A20 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A21 1.83145 0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A25 1.95001 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A26 1.85587 0.00000 0.00000 0.00000 0.00000 1.85588 A27 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A28 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A30 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A33 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 A34 2.08887 -0.00000 0.00000 0.00000 0.00000 2.08887 A35 2.13146 -0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 -0.00000 0.00000 -0.00000 -0.00000 2.14095 A39 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 A40 2.03537 -0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 -0.00000 -0.00000 2.08705 A42 2.15983 0.00000 0.00000 0.00000 0.00000 2.15983 A43 2.22636 -0.00000 0.00000 -0.00000 -0.00000 2.22636 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01399 0.00000 0.00000 0.00000 0.00000 2.01399 A46 1.96817 -0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 -0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A51 2.22997 -0.00000 0.00000 -0.00000 -0.00000 2.22997 A52 1.99351 -0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 0.00000 0.00000 2.10095 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 -0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A67 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A71 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D2 3.08084 -0.00000 0.00000 -0.00000 -0.00000 3.08084 D3 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 -0.00001 -0.00001 3.13747 D5 -2.84919 -0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 -0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 0.00000 0.00000 0.00000 0.00000 1.31399 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 -0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 -0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 -0.00000 0.00000 -0.00000 -0.00000 -3.04065 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D16 0.01602 0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 0.00000 0.00000 0.00000 0.00000 3.03148 D19 -0.11300 0.00000 0.00000 0.00000 0.00000 -0.11300 D20 1.75897 0.00000 0.00000 0.00000 0.00000 1.75898 D21 -0.34862 0.00000 0.00000 0.00000 0.00000 -0.34861 D22 -2.44121 0.00000 0.00000 0.00000 0.00000 -2.44121 D23 -1.24447 0.00000 0.00000 0.00000 0.00000 -1.24447 D24 2.93113 0.00000 0.00000 0.00000 0.00000 2.93113 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08120 0.00000 0.00000 0.00000 0.00000 -3.08119 D28 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21170 0.00000 0.00000 -0.00000 -0.00000 1.21169 D31 -0.89044 -0.00000 0.00000 -0.00000 -0.00000 -0.89044 D32 -2.94694 -0.00000 0.00000 -0.00000 -0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 -0.00000 -0.00000 -2.99346 D34 1.18759 -0.00000 0.00000 -0.00000 -0.00000 1.18758 D35 -0.86891 -0.00000 0.00000 -0.00000 -0.00000 -0.86891 D36 -0.88895 0.00000 0.00000 -0.00000 -0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 -0.00000 -0.00000 -2.99109 D38 1.23560 0.00000 0.00000 -0.00000 -0.00000 1.23560 D39 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D40 -3.12343 0.00000 0.00000 -0.00000 -0.00000 -3.12344 D41 1.95890 0.00000 0.00000 -0.00000 -0.00000 1.95890 D42 -1.09587 0.00000 0.00000 -0.00000 -0.00000 -1.09587 D43 -2.21032 -0.00000 0.00000 -0.00000 -0.00000 -2.21032 D44 1.01809 -0.00000 0.00000 -0.00000 -0.00000 1.01809 D45 0.10454 0.00000 0.00000 0.00001 0.00001 0.10454 D46 -3.02682 0.00000 0.00000 0.00000 0.00000 -3.02682 D47 -1.94592 0.00000 0.00000 0.00001 0.00001 -1.94592 D48 1.20591 0.00000 0.00000 0.00000 0.00000 1.20591 D49 2.24317 0.00000 0.00000 0.00001 0.00001 2.24318 D50 -0.88819 0.00000 0.00000 0.00000 0.00000 -0.88818 D51 -3.08640 0.00000 0.00000 0.00000 0.00000 -3.08640 D52 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 -0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 -0.00000 0.00000 -0.00000 -0.00000 0.04059 D56 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13516 D57 -3.01561 0.00000 0.00000 -0.00000 -0.00000 -3.01561 D58 0.07896 0.00000 0.00000 -0.00000 -0.00000 0.07896 D59 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D60 -0.05259 0.00000 0.00000 0.00000 0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D63 -3.10144 0.00000 0.00000 -0.00000 -0.00000 -3.10144 D64 0.08432 0.00000 0.00000 -0.00000 -0.00000 0.08432 D65 0.08796 -0.00000 0.00000 -0.00000 -0.00000 0.08796 D66 -3.00947 -0.00000 0.00000 -0.00000 -0.00000 -3.00947 D67 -0.03858 0.00000 0.00000 0.00000 0.00000 -0.03857 D68 3.05660 0.00000 0.00000 0.00000 0.00000 3.05660 D69 3.04875 -0.00000 0.00000 0.00000 0.00000 3.04875 D70 -0.04450 -0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 -0.00000 -0.00000 0.08658 D72 -3.11450 -0.00000 0.00000 -0.00001 -0.00001 -3.11451 D73 -3.06510 0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 0.00000 0.00000 -0.00000 -0.00000 0.01699 D75 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00207 D76 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D77 -3.13283 0.00000 0.00000 0.00001 0.00001 -3.13282 D78 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00109 D79 -3.08773 0.00000 0.00000 0.00009 0.00009 -3.08765 D80 0.05492 0.00000 0.00000 0.00009 0.00009 0.05501 D81 0.06429 0.00000 0.00000 0.00009 0.00009 0.06438 D82 -3.07624 0.00000 0.00000 0.00009 0.00009 -3.07615 D83 -3.13842 -0.00000 0.00000 -0.00000 -0.00000 -3.13842 D84 0.00776 0.00000 0.00000 0.00001 0.00001 0.00777 D85 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00211 D86 -3.13490 0.00000 0.00000 0.00001 0.00001 -3.13489 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13644 -0.00000 0.00000 -0.00001 -0.00001 3.13643 D94 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.881969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233626 5.343577 7.762201 2 9 0 -0.194998 7.364047 1.413490 3 9 0 2.992397 10.100953 4.849074 4 8 0 2.756163 5.899029 5.089611 5 1 0 1.812919 5.707980 5.018613 6 7 0 4.877352 6.224734 1.532659 7 7 0 4.821750 8.232496 2.564237 8 7 0 4.703579 7.230606 3.463417 9 7 0 1.900888 7.716475 8.766762 10 7 0 -0.131946 9.170404 15.925527 11 6 0 4.927003 7.576946 1.426770 12 6 0 4.727064 6.045690 2.829495 13 6 0 4.438112 7.513924 4.849073 14 6 0 2.942618 7.292081 5.172722 15 6 0 2.057948 8.056959 4.146567 16 6 0 1.276798 7.345993 3.236648 17 6 0 0.554184 8.056449 2.295771 18 6 0 0.536912 9.448135 2.272030 19 6 0 1.343663 10.154699 3.147391 20 6 0 2.096047 9.442719 4.037460 21 6 0 2.588067 7.820707 6.500148 22 6 0 2.231493 7.104678 7.621020 23 6 0 1.794994 5.502431 9.373724 24 6 0 1.660187 6.847716 9.749126 25 6 0 1.278617 7.323805 11.083904 26 6 0 1.082993 6.438478 12.146852 27 6 0 0.720121 6.909329 13.394849 28 6 0 0.548815 8.281880 13.593250 29 6 0 0.744109 9.176231 12.536383 30 6 0 1.106406 8.695366 11.293287 31 6 0 0.173199 8.772193 14.880774 32 1 0 5.050818 8.091589 0.488463 33 1 0 4.635379 5.108552 3.350074 34 1 0 1.258703 6.267367 3.204517 35 1 0 -0.149949 9.934370 1.585575 36 1 0 2.596416 8.894749 6.619574 37 1 0 1.645772 4.628384 9.985822 38 1 0 1.215888 5.375047 12.012125 39 1 0 0.570331 6.222238 14.214276 40 1 0 0.610838 10.236194 12.694801 41 1 0 1.259022 9.376206 10.469370 42 1 0 4.716442 8.544578 5.032584 43 1 0 5.024263 6.850021 5.480981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091307 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779264 4.936546 4.215428 0.000000 5 H 2.799474 4.446481 4.551716 0.965013 0.000000 6 N 6.824435 5.200093 5.438450 4.154207 4.670082 7 N 6.485604 5.219787 3.472484 4.011138 4.631436 8 N 5.304817 5.311879 3.617607 2.865316 3.618417 9 N 2.598173 7.654251 4.714383 4.189994 4.253282 10 N 9.320968 14.624162 11.546223 11.681616 11.607396 11 C 7.237396 5.126440 4.671775 4.576500 5.108022 12 C 5.571515 5.288650 4.851074 3.002346 3.660400 13 C 4.249291 5.769870 2.963581 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456318 2.517579 16 C 5.040418 2.343163 3.623948 2.777714 2.479095 17 C 6.329459 1.348745 4.079734 4.160374 3.809670 18 C 7.061743 2.369854 3.618941 5.045790 4.812554 19 C 6.725727 3.627895 2.370008 4.886522 4.847162 20 C 5.540359 4.056474 1.376747 3.755064 3.871833 21 C 2.802603 5.816190 2.844125 2.389711 2.694330 22 C 1.766752 6.669974 4.152147 2.852526 2.983034 23 C 1.677689 8.413739 6.561451 4.408488 4.359996 24 C 2.557173 8.555181 6.030658 4.879780 4.868272 25 C 3.983347 9.782129 7.037236 6.335982 6.299533 26 C 4.663468 10.848732 8.385530 7.272906 7.202653 27 C 6.038957 12.024856 9.401062 8.610642 8.532219 28 C 6.743393 12.236921 9.259629 9.102870 9.041422 29 C 6.300850 11.308610 8.062545 8.381099 8.347932 30 C 4.997367 10.053678 6.860067 7.001913 6.985353 31 C 8.165467 13.545707 10.504689 10.525856 10.456591 32 H 8.270151 5.376204 5.223942 5.589573 6.057049 33 H 5.028968 5.671874 5.465388 2.679981 3.333110 34 H 4.751457 2.554160 4.517371 2.435495 1.977628 35 H 8.056520 2.576471 4.533488 6.083397 5.788002 36 H 3.748071 6.102323 2.178624 3.367587 3.651361 37 H 2.408643 9.184615 7.625522 5.178840 5.085924 38 H 4.370199 10.875559 8.763531 7.111133 7.026841 39 H 6.720704 12.874376 10.421988 9.388388 9.293476 40 H 7.134542 11.669044 8.200338 9.014008 8.992974 41 H 4.953859 9.389991 5.926009 6.578298 6.593439 42 H 4.884833 6.213995 2.329874 3.293156 4.059179 43 H 3.906532 6.636971 3.885402 2.490349 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963471 6.875247 6.018024 0.000000 10 N 15.521749 14.280856 13.507380 7.582496 0.000000 11 C 1.357260 1.317064 2.077932 7.940549 15.438460 12 C 1.317735 2.204868 1.344037 6.784536 14.313625 13 C 3.585184 2.425695 1.439022 4.671918 12.096164 14 C 4.258226 3.349584 2.454890 3.765957 11.340364 15 C 4.258944 3.189542 2.854630 4.635386 12.032427 16 C 4.138211 3.715469 3.436214 5.577536 12.896538 17 C 4.756817 4.279624 4.388951 6.618377 13.692404 18 C 5.456776 4.463519 4.868054 6.858617 13.672692 19 C 5.526205 4.016469 4.465336 6.150835 12.900660 20 C 4.936103 3.326332 3.467303 5.038283 12.098109 21 C 5.697710 4.544260 3.747711 2.370785 9.902421 22 C 6.696493 5.792448 4.838670 1.340268 8.877945 23 C 8.456060 7.936222 6.810153 2.298175 7.751983 24 C 8.845823 7.970929 6.994210 1.333311 6.837731 25 C 10.265725 9.271689 8.355289 2.431163 5.370376 26 C 11.274038 10.441423 9.441300 3.705029 4.818494 27 C 12.588200 11.656598 10.705349 4.844056 3.498973 28 C 12.977902 11.827913 10.999125 5.044082 2.586973 29 C 12.119281 10.814873 10.088684 4.204648 3.500544 30 C 10.751461 9.498122 8.740253 2.823607 4.818385 31 C 14.380222 13.175635 12.379696 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319554 33 H 2.146488 3.226655 2.126174 6.604484 14.048774 34 H 3.986420 4.119101 3.586367 5.783674 13.121952 35 H 6.248036 5.345273 5.864585 7.790664 14.360299 36 H 6.181291 4.672949 4.143770 2.546076 9.701583 37 H 9.189527 8.840609 7.659210 3.329789 7.685723 38 H 11.133171 10.508560 9.417404 4.060036 5.615702 39 H 13.393052 12.563403 11.562072 5.803321 3.480411 40 H 12.605093 11.152350 10.535774 4.841766 3.482130 41 H 10.143417 8.745984 8.096416 2.462839 5.634429 42 H 4.202029 2.490225 2.046698 4.749441 11.939629 43 H 4.000227 3.234137 2.078040 4.615471 11.876835 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982359 3.592222 2.540391 1.555852 0.000000 16 C 4.080808 3.709568 3.552748 2.554652 1.394138 17 C 4.484042 4.662718 4.679592 3.816507 2.384691 18 C 4.846516 5.426304 5.059811 4.341660 2.786182 19 C 4.737687 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463321 3.140738 2.575024 1.390570 21 C 5.591887 4.604311 2.498565 1.472145 2.424084 22 C 6.771820 5.505274 3.566559 2.556361 3.606769 23 C 8.790175 7.191599 5.612900 4.708323 5.823910 24 C 8.970254 7.611193 5.671967 4.773422 5.745359 25 C 10.326424 9.036626 6.992257 6.141007 7.019367 26 C 11.445203 10.012326 8.103764 7.268103 8.220376 27 C 12.703483 11.332615 9.339126 8.525805 9.414752 28 C 12.949467 11.760813 9.600886 8.809953 9.569112 29 C 11.978222 10.949332 8.689284 7.912456 8.565510 30 C 10.639360 9.579442 7.350099 6.542338 7.237997 31 C 14.319130 13.168326 10.973046 10.203268 10.921861 32 H 1.077315 3.125852 4.441174 5.198654 4.726541 33 H 3.142787 1.075936 2.841079 3.309877 3.996331 34 H 4.281566 3.495612 3.790397 2.785577 2.174601 35 H 5.599831 6.360379 6.128563 5.423402 3.867578 36 H 5.842385 5.198220 2.903997 2.186729 2.666010 37 H 9.629011 7.919351 6.519945 5.651815 6.783945 38 H 11.431119 9.853873 8.140444 7.309859 8.352768 39 H 13.577044 12.121173 10.214461 9.408613 10.341082 40 H 12.355946 11.481633 9.144082 8.407537 8.939547 41 H 9.922704 9.027034 6.720301 5.935702 6.508190 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389294 2.707871 2.355351 1.365731 0.000000 21 C 3.548973 4.676434 4.973202 4.270484 2.989621 22 C 4.493595 5.663701 6.080715 5.486732 4.280967 23 C 6.428915 7.626273 8.221035 7.785533 6.640196 24 C 6.542754 7.631302 7.995680 7.390482 6.288651 25 C 7.847287 8.848324 9.094615 8.426531 7.403401 26 C 8.958397 9.997063 10.337715 9.740049 8.707122 27 C 10.182809 11.159433 11.410355 10.767155 9.791422 28 C 10.424253 11.299729 11.381139 10.642143 9.749594 29 C 9.493081 10.303403 10.270044 9.458860 8.609903 30 C 8.170634 9.037060 9.070505 8.278983 7.361042 31 C 11.782939 12.611095 12.632087 11.872388 11.032878 32 H 4.727754 4.846371 5.039511 5.006927 4.811611 33 H 4.037212 5.143716 6.065608 6.028273 5.070080 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947686 4.854764 4.842410 3.900375 2.686625 37 H 7.285114 8.489998 9.163087 8.797475 7.665740 38 H 8.994295 10.101252 10.579249 10.071987 8.995327 39 H 11.057587 12.058828 12.370318 11.770227 10.782712 40 H 9.912287 10.625174 10.452783 9.575840 8.819580 41 H 7.512280 8.309409 8.229399 7.363736 6.486486 42 H 4.061176 5.005278 5.089750 4.185939 2.943366 43 H 4.396193 5.619844 6.097860 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414477 0.000000 24 C 3.516181 2.218389 1.403171 0.000000 25 C 4.792952 3.598270 2.551227 1.467613 0.000000 26 C 6.005088 4.716569 3.012203 2.499944 1.397116 27 C 7.201162 5.971557 4.393649 3.765477 2.413333 28 C 7.394818 6.315436 5.204103 4.250796 2.783404 29 C 6.455521 5.537547 4.960198 3.745662 2.413892 30 C 5.092595 4.157120 3.788628 2.470813 1.398098 31 C 8.773358 7.727949 6.606751 5.678781 4.211413 32 H 6.502220 7.732785 9.810810 9.939993 11.273081 33 H 4.633599 5.291897 6.671378 7.268034 8.717070 34 H 3.878306 4.599229 6.239539 6.582545 7.949917 35 H 6.009769 7.078490 9.169523 8.913337 9.953597 36 H 1.080693 2.083366 4.442458 3.854991 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933578 38 H 6.184337 4.827513 2.704210 2.736297 2.159441 39 H 8.132290 6.856324 5.044686 4.638596 3.393280 40 H 6.936695 6.178686 5.902566 4.610848 3.394544 41 H 4.465497 3.770761 4.061261 2.659502 2.142519 42 H 2.684718 3.866302 6.052687 5.870758 7.065932 43 H 2.813536 3.527631 5.234274 5.434525 6.756261 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398203 0.000000 30 C 2.413020 2.784907 2.402438 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446498 3.707673 32 H 12.425556 13.664826 13.857838 12.840427 11.518122 33 H 9.579742 10.930212 11.475742 10.773869 9.402846 34 H 8.945698 10.224727 10.606035 9.788259 8.446689 35 H 11.192943 12.221572 12.140974 11.013369 9.866773 36 H 6.234943 7.305253 7.293862 6.206359 4.909528 37 H 2.874581 4.204878 5.250227 5.291622 4.305894 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261381 9.411275 9.524869 8.513836 7.228520 43 H 7.754793 9.008799 9.374900 8.573777 7.248296 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895362 4.154507 0.000000 34 H 11.991140 5.008480 3.572951 0.000000 35 H 13.349808 5.625608 7.021492 4.248786 0.000000 36 H 8.610134 6.652795 5.402064 4.511677 5.827905 37 H 6.580287 10.667143 7.293933 6.987287 10.096645 38 H 4.566941 12.445123 9.316387 8.852797 11.461495 39 H 2.665372 14.559092 11.653145 11.031350 13.182671 40 H 2.667078 13.164628 11.393576 10.307124 11.139335 41 H 4.583047 10.753905 8.960862 7.902087 9.012134 42 H 10.848028 4.578869 3.826707 4.525868 6.123329 43 H 10.750984 5.144652 2.779336 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585876 2.201865 0.000000 39 H 8.302218 4.645080 2.446210 0.000000 40 H 6.530725 6.313255 4.945996 4.292119 0.000000 41 H 4.103822 4.788028 4.288499 4.944303 2.472299 42 H 2.671268 7.021407 8.426969 10.338615 8.855909 43 H 3.372202 6.053384 7.702928 9.823546 9.109538 41 42 43 41 H 0.000000 42 H 6.496461 0.000000 43 H 6.741119 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355675 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980340105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628419482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= -0.000084 0.000047 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3369 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2425 2202. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 -0.000000258 -0.000000585 2 9 -0.000001810 0.000002684 0.000000669 3 9 0.000000824 -0.000000067 0.000000312 4 8 -0.000001502 0.000000042 -0.000000602 5 1 -0.000001731 0.000000649 -0.000000291 6 7 -0.000002386 -0.000000334 -0.000001216 7 7 -0.000000991 -0.000000541 -0.000000649 8 7 -0.000001251 -0.000000734 -0.000000945 9 7 0.000000650 -0.000000251 0.000000080 10 7 0.000003723 -0.000000768 0.000001027 11 6 -0.000001708 -0.000000356 -0.000000839 12 6 -0.000002222 -0.000000506 -0.000001071 13 6 -0.000000712 -0.000000873 -0.000000668 14 6 -0.000000698 -0.000000025 -0.000000343 15 6 -0.000000526 0.000000667 0.000000201 16 6 -0.000001288 0.000001397 0.000000162 17 6 -0.000001138 0.000002102 0.000000611 18 6 -0.000000295 0.000002031 0.000000980 19 6 0.000000322 0.000001237 0.000000819 20 6 0.000000241 0.000000833 0.000000477 21 6 0.000000040 -0.000000116 -0.000000209 22 6 -0.000000115 -0.000000267 0.000000007 23 6 -0.000000447 -0.000000350 -0.000000417 24 6 0.000000431 -0.000000371 0.000000078 25 6 0.000001124 -0.000000420 0.000000166 26 6 0.000000933 -0.000000582 0.000000032 27 6 0.000001584 -0.000000709 0.000000270 28 6 0.000002492 -0.000000646 0.000000588 29 6 0.000002687 -0.000000442 0.000000770 30 6 0.000002012 -0.000000441 0.000000550 31 6 0.000003082 -0.000000630 0.000001081 32 1 -0.000001675 -0.000000206 -0.000000781 33 1 -0.000002575 -0.000000634 -0.000001335 34 1 -0.000001934 0.000001387 -0.000000032 35 1 -0.000000268 0.000002612 0.000001265 36 1 0.000000661 -0.000000142 0.000000189 37 1 -0.000000803 -0.000000443 -0.000000539 38 1 0.000000237 -0.000000640 -0.000000220 39 1 0.000001428 -0.000000780 0.000000187 40 1 0.000003344 -0.000000421 0.000001107 41 1 0.000002159 -0.000000294 0.000000708 42 1 0.000000003 -0.000001038 -0.000000557 43 1 -0.000000852 -0.000001361 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 67 DE= -2.50D-11 DEPred=-1.88D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00335 0.00514 0.00615 0.00965 Eigenvalues --- 0.01168 0.01334 0.01514 0.01619 0.01840 Eigenvalues --- 0.01871 0.01889 0.01970 0.02090 0.02119 Eigenvalues --- 0.02124 0.02148 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02234 0.02254 0.02258 0.02292 Eigenvalues --- 0.02323 0.02445 0.02480 0.02503 0.02514 Eigenvalues --- 0.02702 0.03599 0.04708 0.05329 0.05522 Eigenvalues --- 0.05717 0.06410 0.06513 0.07276 0.07408 Eigenvalues --- 0.07952 0.08346 0.09147 0.11939 0.12780 Eigenvalues --- 0.14298 0.15779 0.15888 0.15951 0.15987 Eigenvalues --- 0.16004 0.16007 0.16016 0.16065 0.16112 Eigenvalues --- 0.16144 0.16683 0.19800 0.21576 0.22093 Eigenvalues --- 0.22857 0.23003 0.23129 0.23669 0.23832 Eigenvalues --- 0.23896 0.24306 0.24671 0.24932 0.25001 Eigenvalues --- 0.25153 0.25701 0.25858 0.26157 0.26569 Eigenvalues --- 0.28610 0.29318 0.32921 0.33963 0.34770 Eigenvalues --- 0.34925 0.35445 0.35536 0.35778 0.35842 Eigenvalues --- 0.35878 0.35924 0.35955 0.36163 0.36331 Eigenvalues --- 0.36443 0.36524 0.36846 0.38248 0.40873 Eigenvalues --- 0.41198 0.41524 0.42427 0.42813 0.42975 Eigenvalues --- 0.43826 0.45182 0.45785 0.46281 0.46457 Eigenvalues --- 0.46923 0.47180 0.47561 0.47635 0.50132 Eigenvalues --- 0.50358 0.52171 0.52280 0.52568 0.53537 Eigenvalues --- 0.53850 0.54904 0.56125 0.57443 0.57819 Eigenvalues --- 0.60749 0.67113 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.10605958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59155 0.40845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00000 -0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 -0.00000 0.00000 -0.00000 2.54876 R4 2.60168 -0.00000 -0.00000 -0.00000 -0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 -0.00000 0.00000 0.00000 2.66060 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48889 R11 2.53986 -0.00000 -0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 0.00000 0.00000 0.00000 0.00000 2.71936 R13 2.53274 -0.00000 -0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 -0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 -0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 -0.00000 0.00000 -0.00000 -0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 -0.00000 0.00000 -0.00000 2.61314 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 -0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 0.00000 -0.00000 0.00000 0.00000 2.05226 R30 2.58086 -0.00000 -0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 -0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.621178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233641 5.343577 7.762204 2 9 0 -0.195005 7.364031 1.413499 3 9 0 2.992389 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812929 5.707976 5.018620 6 7 0 4.877356 6.224742 1.532656 7 7 0 4.821746 8.232504 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131955 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426767 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438114 7.513931 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056955 4.146568 16 6 0 1.276796 7.345985 3.236652 17 6 0 0.554177 8.056437 2.295777 18 6 0 0.536898 9.448123 2.272035 19 6 0 1.343649 10.154691 3.147393 20 6 0 2.096039 9.442714 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795007 5.502431 9.373726 24 6 0 1.660193 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082955 6.438476 12.146842 27 6 0 0.720080 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744145 9.176235 12.536389 30 6 0 1.106444 8.695369 11.293294 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488460 33 1 0 4.635389 5.108559 3.350072 34 1 0 1.258706 6.267358 3.204523 35 1 0 -0.149968 9.934354 1.585584 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215818 5.375042 12.012109 39 1 0 0.570259 6.222234 14.214257 40 1 0 0.610903 10.236201 12.694814 41 1 0 1.259091 9.376211 10.469385 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024269 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215427 0.000000 5 H 2.799471 4.446483 4.551716 0.965013 0.000000 6 N 6.824437 5.200098 5.438448 4.154208 4.670086 7 N 6.485605 5.219791 3.472481 4.011138 4.631439 8 N 5.304818 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546221 11.681616 11.607392 11 C 7.237397 5.126446 4.671772 4.576501 5.108026 12 C 5.571517 5.288653 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847163 20 C 5.540359 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694328 22 C 1.766752 6.669971 4.152147 2.852526 2.983031 23 C 1.677689 8.413734 6.561451 4.408488 4.359992 24 C 2.557174 8.555175 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037236 6.335983 6.299528 26 C 4.663469 10.848709 8.385532 7.272906 7.202642 27 C 6.038957 12.024833 9.401064 8.610642 8.532209 28 C 6.743394 12.236911 9.259629 9.102870 9.041418 29 C 6.300850 11.308615 8.062541 8.381100 8.347933 30 C 4.997368 10.053685 6.860064 7.001914 6.985355 31 C 8.165468 13.545696 10.504687 10.525857 10.456586 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028969 5.671875 5.465386 2.679980 3.333111 34 H 4.751455 2.554160 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083397 5.788003 36 H 3.748071 6.102321 2.178624 3.367588 3.651360 37 H 2.408643 9.184610 7.625522 5.178840 5.085920 38 H 4.370200 10.875524 8.763536 7.111133 7.026826 39 H 6.720705 12.874344 10.421991 9.388388 9.293463 40 H 7.134543 11.669058 8.200333 9.014009 8.992978 41 H 4.953860 9.390013 5.926003 6.578299 6.593447 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313628 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340363 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756820 4.279628 4.388953 6.618373 13.692394 18 C 5.456779 4.463522 4.868056 6.858612 13.672681 19 C 5.526206 4.016470 4.465336 6.150831 12.900652 20 C 4.936103 3.326331 3.467302 5.038282 12.098104 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877944 23 C 8.456063 7.936223 6.810155 2.298174 7.751985 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119277 10.814866 10.088679 4.204646 3.500544 30 C 10.751457 9.498115 8.740247 2.823605 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986425 4.119104 3.586369 5.783671 13.121946 35 H 6.248040 5.345277 5.864587 7.790657 14.360285 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189528 8.840609 7.659211 3.329789 7.685726 38 H 11.133184 10.508574 9.417420 4.060038 5.615702 39 H 13.393062 12.563414 11.562085 5.803321 3.480411 40 H 12.605086 11.152338 10.535763 4.841765 3.482130 41 H 10.143408 8.745970 8.096402 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615473 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709569 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612901 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760815 9.600888 8.809953 9.569108 29 C 11.978217 10.949328 8.689277 7.912454 8.565510 30 C 10.639355 9.579438 7.350091 6.542336 7.237999 31 C 14.319131 13.168329 10.973048 10.203267 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142787 1.075936 2.841079 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198221 2.903997 2.186729 2.666009 37 H 9.629012 7.919353 6.519946 5.651814 6.783944 38 H 11.431131 9.853888 8.140464 7.309863 8.352758 39 H 13.577053 12.121185 10.214475 9.408615 10.341073 40 H 12.355937 11.481625 9.144069 8.407534 8.939550 41 H 9.922693 9.027024 6.720284 5.935698 6.508197 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080712 5.486730 4.280966 23 C 6.428912 7.626269 8.221031 7.785530 6.640195 24 C 6.542750 7.631297 7.995674 7.390478 6.288649 25 C 7.847282 8.848317 9.094608 8.426526 7.403398 26 C 8.958383 9.997044 10.337697 9.740036 8.707116 27 C 10.182796 11.159414 11.410336 10.767142 9.791416 28 C 10.424247 11.299721 11.381130 10.642136 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037065 9.070509 8.278985 7.361042 31 C 11.782933 12.611087 12.632076 11.872380 11.032873 32 H 4.727758 4.846377 5.039516 5.006929 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285111 8.489995 9.163083 8.797472 7.665738 38 H 8.994274 10.101225 10.579223 10.071969 8.995319 39 H 11.057569 12.058803 12.370293 11.770209 10.782703 40 H 9.912295 10.625185 10.452792 9.575845 8.819582 41 H 7.512294 8.309427 8.229416 7.363746 6.486491 42 H 4.061177 5.005280 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268037 8.717073 34 H 3.878305 4.599227 6.239536 6.582541 7.949913 35 H 6.009767 7.078486 9.169517 8.913330 9.953588 36 H 1.080693 2.083367 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827515 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044687 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065934 43 H 2.813537 3.527633 5.234277 5.434529 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857838 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773866 9.402842 34 H 8.945683 10.224713 10.606029 9.788262 8.446694 35 H 11.192920 12.221549 12.140962 11.013371 9.866778 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874582 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524870 8.513827 7.228509 43 H 7.754810 9.008815 9.374905 8.573769 7.248286 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991134 5.008485 3.572952 0.000000 35 H 13.349795 5.625615 7.021493 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511675 5.827902 37 H 6.580291 10.667144 7.293934 6.987283 10.096640 38 H 4.566940 12.445134 9.316403 8.852776 11.461463 39 H 2.665372 14.559101 11.653158 11.031331 13.182639 40 H 2.667078 13.164620 11.393569 10.307133 11.139347 41 H 4.583047 10.753895 8.960852 7.902101 9.012153 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201864 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530720 6.313259 4.945996 4.292119 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426991 10.338633 8.855892 43 H 3.372204 6.053385 7.702958 9.823569 9.109522 41 42 43 41 H 0.000000 42 H 6.496439 0.000000 43 H 6.741096 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980534010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628613416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 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 -0.000001056 -0.000000264 -0.000000564 2 9 -0.000001811 0.000002688 0.000000689 3 9 0.000000879 0.000000014 0.000000358 4 8 -0.000001543 0.000000077 -0.000000577 5 1 -0.000001702 0.000000647 -0.000000332 6 7 -0.000002465 -0.000000354 -0.000001154 7 7 -0.000000954 -0.000000563 -0.000000656 8 7 -0.000001272 -0.000000688 -0.000000859 9 7 0.000000651 -0.000000275 0.000000108 10 7 0.000003708 -0.000000764 0.000001057 11 6 -0.000001691 -0.000000338 -0.000000855 12 6 -0.000002157 -0.000000545 -0.000001148 13 6 -0.000000677 -0.000000876 -0.000000741 14 6 -0.000000682 -0.000000046 -0.000000350 15 6 -0.000000579 0.000000683 0.000000147 16 6 -0.000001288 0.000001383 0.000000195 17 6 -0.000001129 0.000002069 0.000000608 18 6 -0.000000295 0.000002078 0.000000976 19 6 0.000000325 0.000001248 0.000000815 20 6 0.000000162 0.000000760 0.000000411 21 6 0.000000012 -0.000000143 -0.000000078 22 6 -0.000000087 -0.000000207 -0.000000088 23 6 -0.000000488 -0.000000355 -0.000000354 24 6 0.000000441 -0.000000365 -0.000000041 25 6 0.000001125 -0.000000456 0.000000217 26 6 0.000000935 -0.000000589 0.000000060 27 6 0.000001595 -0.000000696 0.000000282 28 6 0.000002468 -0.000000622 0.000000636 29 6 0.000002670 -0.000000460 0.000000781 30 6 0.000001999 -0.000000398 0.000000577 31 6 0.000003129 -0.000000663 0.000000960 32 1 -0.000001677 -0.000000200 -0.000000773 33 1 -0.000002554 -0.000000626 -0.000001339 34 1 -0.000001916 0.000001403 -0.000000028 35 1 -0.000000242 0.000002600 0.000001270 36 1 0.000000679 -0.000000172 0.000000175 37 1 -0.000000800 -0.000000424 -0.000000530 38 1 0.000000259 -0.000000638 -0.000000228 39 1 0.000001436 -0.000000769 0.000000174 40 1 0.000003338 -0.000000435 0.000001100 41 1 0.000002148 -0.000000302 0.000000699 42 1 -0.000000011 -0.000001063 -0.000000556 43 1 -0.000000879 -0.000001354 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000012 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 68 DE= 5.41D-11 DEPred=-7.62D-12 R=-7.10D+00 Trust test=-7.10D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00342 0.00524 0.00619 0.00964 Eigenvalues --- 0.01171 0.01337 0.01516 0.01619 0.01840 Eigenvalues --- 0.01873 0.01887 0.01974 0.02087 0.02119 Eigenvalues --- 0.02124 0.02149 0.02183 0.02189 0.02222 Eigenvalues --- 0.02225 0.02234 0.02254 0.02258 0.02293 Eigenvalues --- 0.02322 0.02444 0.02481 0.02501 0.02510 Eigenvalues --- 0.02703 0.03599 0.04700 0.05333 0.05519 Eigenvalues --- 0.05728 0.06422 0.06535 0.07288 0.07401 Eigenvalues --- 0.07949 0.08343 0.09144 0.11905 0.12771 Eigenvalues --- 0.14236 0.15775 0.15895 0.15953 0.15984 Eigenvalues --- 0.16004 0.16007 0.16017 0.16064 0.16111 Eigenvalues --- 0.16146 0.16690 0.19854 0.21531 0.22089 Eigenvalues --- 0.22858 0.23004 0.23118 0.23686 0.23831 Eigenvalues --- 0.23916 0.24308 0.24679 0.24929 0.25000 Eigenvalues --- 0.25157 0.25702 0.25860 0.26154 0.26578 Eigenvalues --- 0.28605 0.29328 0.32922 0.33908 0.34767 Eigenvalues --- 0.34931 0.35458 0.35538 0.35779 0.35843 Eigenvalues --- 0.35878 0.35925 0.35954 0.36165 0.36332 Eigenvalues --- 0.36443 0.36524 0.36852 0.38358 0.40872 Eigenvalues --- 0.41225 0.41536 0.42430 0.42804 0.42974 Eigenvalues --- 0.43847 0.45171 0.45830 0.46288 0.46446 Eigenvalues --- 0.46928 0.47190 0.47567 0.47638 0.50138 Eigenvalues --- 0.50368 0.52156 0.52269 0.52561 0.53497 Eigenvalues --- 0.53887 0.54917 0.56112 0.57457 0.57799 Eigenvalues --- 0.60751 0.67065 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.91092427D-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= 1.01523646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 0.00000 0.00000 3.33868 R2 3.17037 0.00000 0.00000 0.00000 0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 0.00000 0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 -0.00000 -0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 0.00000 0.00000 0.00000 0.00000 2.51959 R15 2.19012 -0.00000 0.00000 -0.00000 -0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 -0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R21 2.94013 0.00000 0.00000 0.00000 0.00000 2.94013 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 -0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 -0.00000 0.00000 -0.00000 -0.00000 2.58086 R31 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 0.00000 0.00000 -0.00000 -0.00000 2.65161 R34 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R39 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R40 2.64062 0.00000 0.00000 0.00000 0.00000 2.64062 R41 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R42 2.64222 0.00000 0.00000 0.00000 0.00000 2.64222 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 -0.00000 -0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 0.00000 0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 0.00000 0.00000 2.21959 A14 2.13908 -0.00000 0.00000 -0.00000 -0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 0.00000 0.00000 1.91745 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 -0.00000 -0.00000 1.83145 A22 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A26 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A27 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A28 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A29 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 A30 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A33 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 A34 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A35 2.13146 0.00000 0.00000 0.00000 0.00000 2.13146 A36 2.08550 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A37 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 A38 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A39 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A40 2.03537 0.00000 0.00000 0.00000 0.00000 2.03537 A41 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A42 2.15983 -0.00000 0.00000 -0.00000 -0.00000 2.15983 A43 2.22636 0.00000 0.00000 0.00000 0.00000 2.22636 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 0.00000 0.00000 1.96817 A47 2.19328 0.00000 0.00000 -0.00000 -0.00000 2.19328 A48 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A49 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A50 2.10029 0.00000 0.00000 -0.00000 -0.00000 2.10029 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 0.00000 0.00000 0.00000 0.00000 1.99351 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A56 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A57 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A58 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A60 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A61 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A62 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A63 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A64 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A68 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75898 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34861 D22 -2.44121 -0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21169 0.00000 0.00000 0.00000 0.00000 1.21169 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18759 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 -0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 -0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 0.00000 0.00000 0.00000 0.00000 1.01809 D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 -0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 -0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 -0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 0.00000 0.00000 0.00000 0.00000 -0.04450 D71 0.08658 0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11451 D73 -3.06511 -0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 0.00000 0.00000 0.00000 0.00000 -3.08768 D80 0.05497 0.00000 0.00000 0.00000 0.00000 0.05497 D81 0.06434 0.00000 0.00000 0.00000 0.00000 0.06434 D82 -3.07619 0.00000 0.00000 0.00000 0.00000 -3.07619 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D86 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.572209D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6777 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3487 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4079 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3403 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3333 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5461 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.088 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5559 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4721 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.392 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3843 -DE/DX = 0.0 ! ! R29 R(18,35) 1.086 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3657 -DE/DX = 0.0 ! ! R31 R(21,22) 1.377 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0774 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4676 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.972 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2488 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4929 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2759 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7702 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7214 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.121 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1449 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1876 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2359 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5749 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2662 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1733 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5603 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5948 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6411 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8616 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4622 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1787 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1074 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9341 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8503 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1248 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9616 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.727 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3338 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8915 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7412 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1867 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3513 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5813 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.977 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1383 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6832 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1239 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4903 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7914 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6672 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.8448 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.6179 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.579 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.749 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5612 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0431 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3933 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7679 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6655 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4904 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8937 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3375 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7677 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2198 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3754 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4024 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5199 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.109 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3711 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5166 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7808 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7021 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6656 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3172 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0172 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2546 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8361 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9093 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6192 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9782 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4026 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5727 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1394 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2878 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.016 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9809 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3289 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.519 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1161 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7641 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2468 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0624 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2856 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1842 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7275 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.651 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5236 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7351 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2162 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.211 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9178 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2473 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.6909 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4742 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7819 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9741 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8707 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3027 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9413 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0446 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4575 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5395 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3735 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8393 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.425 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0186 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8472 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5129 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0436 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.785 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9332 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3767 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7947 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9339 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.9596 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2367 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.789 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.6419 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3324 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.9897 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4239 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4929 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.0935 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5245 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8891 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8378 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3333 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6369 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8676 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.3258 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6313 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.7816 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5239 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6855 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0129 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0523 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6462 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6994 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8311 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0396 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4299 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2102 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1305 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6804 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5496 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.9606 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4481 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6176 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9738 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1183 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5529 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4974 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0628 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9111 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.1497 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6865 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.2526 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8184 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4449 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1206 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6161 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8284 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0898 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1121 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9698 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0376 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9637 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7046 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2215 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0553 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9619 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.871 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1117 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0638 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9784 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9535 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0044 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0206 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9378 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9371 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233641 5.343577 7.762204 2 9 0 -0.195005 7.364031 1.413499 3 9 0 2.992389 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812929 5.707976 5.018620 6 7 0 4.877356 6.224742 1.532656 7 7 0 4.821746 8.232504 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131955 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426767 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438114 7.513931 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056955 4.146568 16 6 0 1.276796 7.345985 3.236652 17 6 0 0.554177 8.056437 2.295777 18 6 0 0.536898 9.448123 2.272035 19 6 0 1.343649 10.154691 3.147393 20 6 0 2.096039 9.442714 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795007 5.502431 9.373726 24 6 0 1.660193 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082955 6.438476 12.146842 27 6 0 0.720080 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744145 9.176235 12.536389 30 6 0 1.106444 8.695369 11.293294 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488460 33 1 0 4.635389 5.108559 3.350072 34 1 0 1.258706 6.267358 3.204523 35 1 0 -0.149968 9.934354 1.585584 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215818 5.375042 12.012109 39 1 0 0.570259 6.222234 14.214257 40 1 0 0.610903 10.236201 12.694814 41 1 0 1.259091 9.376211 10.469385 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024269 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215427 0.000000 5 H 2.799471 4.446483 4.551716 0.965013 0.000000 6 N 6.824437 5.200098 5.438448 4.154208 4.670086 7 N 6.485605 5.219791 3.472481 4.011138 4.631439 8 N 5.304818 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546221 11.681616 11.607392 11 C 7.237397 5.126446 4.671772 4.576501 5.108026 12 C 5.571517 5.288653 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847163 20 C 5.540359 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694328 22 C 1.766752 6.669971 4.152147 2.852526 2.983031 23 C 1.677689 8.413734 6.561451 4.408488 4.359992 24 C 2.557174 8.555175 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037236 6.335983 6.299528 26 C 4.663469 10.848709 8.385532 7.272906 7.202642 27 C 6.038957 12.024833 9.401064 8.610642 8.532209 28 C 6.743394 12.236911 9.259629 9.102870 9.041418 29 C 6.300850 11.308615 8.062541 8.381100 8.347933 30 C 4.997368 10.053685 6.860064 7.001914 6.985355 31 C 8.165468 13.545696 10.504687 10.525857 10.456586 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028969 5.671875 5.465386 2.679980 3.333111 34 H 4.751455 2.554160 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083397 5.788003 36 H 3.748071 6.102321 2.178624 3.367588 3.651360 37 H 2.408643 9.184610 7.625522 5.178840 5.085920 38 H 4.370200 10.875524 8.763536 7.111133 7.026826 39 H 6.720705 12.874344 10.421991 9.388388 9.293463 40 H 7.134543 11.669058 8.200333 9.014009 8.992978 41 H 4.953860 9.390013 5.926003 6.578299 6.593447 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313628 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340363 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756820 4.279628 4.388953 6.618373 13.692394 18 C 5.456779 4.463522 4.868056 6.858612 13.672681 19 C 5.526206 4.016470 4.465336 6.150831 12.900652 20 C 4.936103 3.326331 3.467302 5.038282 12.098104 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877944 23 C 8.456063 7.936223 6.810155 2.298174 7.751985 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119277 10.814866 10.088679 4.204646 3.500544 30 C 10.751457 9.498115 8.740247 2.823605 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986425 4.119104 3.586369 5.783671 13.121946 35 H 6.248040 5.345277 5.864587 7.790657 14.360285 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189528 8.840609 7.659211 3.329789 7.685726 38 H 11.133184 10.508574 9.417420 4.060038 5.615702 39 H 13.393062 12.563414 11.562085 5.803321 3.480411 40 H 12.605086 11.152338 10.535763 4.841765 3.482130 41 H 10.143408 8.745970 8.096402 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615473 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709569 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612901 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760815 9.600888 8.809953 9.569108 29 C 11.978217 10.949328 8.689277 7.912454 8.565510 30 C 10.639355 9.579438 7.350091 6.542336 7.237999 31 C 14.319131 13.168329 10.973048 10.203267 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142787 1.075936 2.841079 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198221 2.903997 2.186729 2.666009 37 H 9.629012 7.919353 6.519946 5.651814 6.783944 38 H 11.431131 9.853888 8.140464 7.309863 8.352758 39 H 13.577053 12.121185 10.214475 9.408615 10.341073 40 H 12.355937 11.481625 9.144069 8.407534 8.939550 41 H 9.922693 9.027024 6.720284 5.935698 6.508197 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080712 5.486730 4.280966 23 C 6.428912 7.626269 8.221031 7.785530 6.640195 24 C 6.542750 7.631297 7.995674 7.390478 6.288649 25 C 7.847282 8.848317 9.094608 8.426526 7.403398 26 C 8.958383 9.997044 10.337697 9.740036 8.707116 27 C 10.182796 11.159414 11.410336 10.767142 9.791416 28 C 10.424247 11.299721 11.381130 10.642136 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037065 9.070509 8.278985 7.361042 31 C 11.782933 12.611087 12.632076 11.872380 11.032873 32 H 4.727758 4.846377 5.039516 5.006929 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285111 8.489995 9.163083 8.797472 7.665738 38 H 8.994274 10.101225 10.579223 10.071969 8.995319 39 H 11.057569 12.058803 12.370293 11.770209 10.782703 40 H 9.912295 10.625185 10.452792 9.575845 8.819582 41 H 7.512294 8.309427 8.229416 7.363746 6.486491 42 H 4.061177 5.005280 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268037 8.717073 34 H 3.878305 4.599227 6.239536 6.582541 7.949913 35 H 6.009767 7.078486 9.169517 8.913330 9.953588 36 H 1.080693 2.083367 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827515 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044687 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065934 43 H 2.813537 3.527633 5.234277 5.434529 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857838 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773866 9.402842 34 H 8.945683 10.224713 10.606029 9.788262 8.446694 35 H 11.192920 12.221549 12.140962 11.013371 9.866778 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874582 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524870 8.513827 7.228509 43 H 7.754810 9.008815 9.374905 8.573769 7.248286 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991134 5.008485 3.572952 0.000000 35 H 13.349795 5.625615 7.021493 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511675 5.827902 37 H 6.580291 10.667144 7.293934 6.987283 10.096640 38 H 4.566940 12.445134 9.316403 8.852776 11.461463 39 H 2.665372 14.559101 11.653158 11.031331 13.182639 40 H 2.667078 13.164620 11.393569 10.307133 11.139347 41 H 4.583047 10.753895 8.960852 7.902101 9.012153 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201864 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530720 6.313259 4.945996 4.292119 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426991 10.338633 8.855892 43 H 3.372204 6.053385 7.702958 9.823569 9.109522 41 42 43 41 H 0.000000 42 H 6.496439 0.000000 43 H 6.741096 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33801 -24.89390 -24.88868 -19.36055 -14.57521 Alpha occ. eigenvalues -- -14.52086 -14.50886 -14.49253 -14.47596 -10.42135 Alpha occ. eigenvalues -- -10.41133 -10.39186 -10.39068 -10.39032 -10.38168 Alpha occ. eigenvalues -- -10.38036 -10.37708 -10.37210 -10.36712 -10.36268 Alpha occ. eigenvalues -- -10.35683 -10.35417 -10.34397 -10.34324 -10.34240 Alpha occ. eigenvalues -- -10.33940 -10.33477 -10.32142 -10.31100 -10.28071 Alpha occ. eigenvalues -- -8.12423 -6.06063 -6.05711 -6.05549 -1.25365 Alpha occ. eigenvalues -- -1.24173 -1.12039 -1.10572 -1.03600 -0.94810 Alpha occ. eigenvalues -- -0.94180 -0.91681 -0.89554 -0.87836 -0.86941 Alpha occ. eigenvalues -- -0.86549 -0.83404 -0.80094 -0.79978 -0.77078 Alpha occ. eigenvalues -- -0.76045 -0.74573 -0.69546 -0.68588 -0.65878 Alpha occ. eigenvalues -- -0.65547 -0.63906 -0.62956 -0.62623 -0.61614 Alpha occ. eigenvalues -- -0.60309 -0.59012 -0.57263 -0.56839 -0.55230 Alpha occ. eigenvalues -- -0.54347 -0.53724 -0.52487 -0.51537 -0.51406 Alpha occ. eigenvalues -- -0.49879 -0.49035 -0.48371 -0.47965 -0.47633 Alpha occ. eigenvalues -- -0.47620 -0.46290 -0.46094 -0.45527 -0.45203 Alpha occ. eigenvalues -- -0.44503 -0.44105 -0.43628 -0.43173 -0.42923 Alpha occ. eigenvalues -- -0.42560 -0.40713 -0.40417 -0.39226 -0.39079 Alpha occ. eigenvalues -- -0.38900 -0.38343 -0.37463 -0.36369 -0.35894 Alpha occ. eigenvalues -- -0.35352 -0.34318 -0.34153 -0.33183 -0.32944 Alpha occ. eigenvalues -- -0.31027 -0.30305 -0.29384 -0.28583 -0.27313 Alpha occ. eigenvalues -- -0.26624 -0.24484 -0.19462 Alpha virt. eigenvalues -- -0.15314 -0.06963 -0.01977 -0.00964 0.00732 Alpha virt. eigenvalues -- 0.01281 0.01609 0.02273 0.03778 0.04130 Alpha virt. eigenvalues -- 0.06007 0.07214 0.09133 0.10748 0.10984 Alpha virt. eigenvalues -- 0.11581 0.12533 0.13490 0.14493 0.14858 Alpha virt. eigenvalues -- 0.15636 0.15966 0.16493 0.17448 0.17661 Alpha virt. eigenvalues -- 0.18252 0.18373 0.18452 0.19040 0.20004 Alpha virt. eigenvalues -- 0.20546 0.21279 0.21442 0.22757 0.22984 Alpha virt. eigenvalues -- 0.23758 0.24887 0.25421 0.26509 0.27809 Alpha virt. eigenvalues -- 0.28140 0.29424 0.30191 0.30847 0.31307 Alpha virt. eigenvalues -- 0.32941 0.33325 0.35155 0.35318 0.35899 Alpha virt. eigenvalues -- 0.36903 0.37960 0.39307 0.40604 0.40921 Alpha virt. eigenvalues -- 0.42121 0.43986 0.45287 0.45767 0.47153 Alpha virt. eigenvalues -- 0.48013 0.49049 0.49725 0.49931 0.50601 Alpha virt. eigenvalues -- 0.50830 0.52021 0.52637 0.53610 0.53675 Alpha virt. eigenvalues -- 0.54041 0.54713 0.55421 0.55616 0.56208 Alpha virt. eigenvalues -- 0.56452 0.56927 0.57486 0.58282 0.58389 Alpha virt. eigenvalues -- 0.59106 0.59771 0.60096 0.60297 0.60650 Alpha virt. eigenvalues -- 0.61464 0.62075 0.62548 0.62818 0.63089 Alpha virt. eigenvalues -- 0.64396 0.64756 0.65382 0.66288 0.66717 Alpha virt. eigenvalues -- 0.66900 0.67445 0.67628 0.68049 0.69010 Alpha virt. eigenvalues -- 0.70720 0.70872 0.71514 0.71828 0.72855 Alpha virt. eigenvalues -- 0.73052 0.73260 0.74092 0.75131 0.76335 Alpha virt. eigenvalues -- 0.76735 0.77278 0.77789 0.77973 0.78901 Alpha virt. eigenvalues -- 0.79256 0.79591 0.80096 0.80573 0.80957 Alpha virt. eigenvalues -- 0.82513 0.82765 0.83623 0.83890 0.84310 Alpha virt. eigenvalues -- 0.84575 0.85205 0.86170 0.86788 0.87012 Alpha virt. eigenvalues -- 0.87308 0.88069 0.88736 0.88976 0.89405 Alpha virt. eigenvalues -- 0.90362 0.90590 0.90970 0.92180 0.92967 Alpha virt. eigenvalues -- 0.93355 0.94334 0.94761 0.95515 0.96885 Alpha virt. eigenvalues -- 0.98409 0.99145 0.99545 1.00543 1.01779 Alpha virt. eigenvalues -- 1.02079 1.03173 1.04636 1.05743 1.06708 Alpha virt. eigenvalues -- 1.08074 1.10531 1.11391 1.12079 1.13619 Alpha virt. eigenvalues -- 1.14188 1.15760 1.16914 1.17049 1.18479 Alpha virt. eigenvalues -- 1.19804 1.21619 1.21864 1.23061 1.23488 Alpha virt. eigenvalues -- 1.24274 1.24926 1.25499 1.25847 1.27684 Alpha virt. eigenvalues -- 1.28291 1.30098 1.30419 1.30887 1.31376 Alpha virt. eigenvalues -- 1.32167 1.33527 1.35422 1.35801 1.35972 Alpha virt. eigenvalues -- 1.36672 1.37166 1.37475 1.37828 1.38780 Alpha virt. eigenvalues -- 1.39356 1.40599 1.41804 1.42546 1.43385 Alpha virt. eigenvalues -- 1.44114 1.44694 1.46177 1.47287 1.47659 Alpha virt. eigenvalues -- 1.48023 1.49390 1.50176 1.50394 1.50938 Alpha virt. eigenvalues -- 1.51819 1.52897 1.53977 1.54247 1.56620 Alpha virt. eigenvalues -- 1.58244 1.59305 1.61967 1.63359 1.63866 Alpha virt. eigenvalues -- 1.66732 1.67168 1.68716 1.70443 1.71984 Alpha virt. eigenvalues -- 1.73348 1.74613 1.76021 1.76346 1.77231 Alpha virt. eigenvalues -- 1.78068 1.78450 1.79197 1.79803 1.80912 Alpha virt. eigenvalues -- 1.82146 1.82315 1.83432 1.84453 1.85085 Alpha virt. eigenvalues -- 1.85611 1.87732 1.88473 1.88770 1.89231 Alpha virt. eigenvalues -- 1.90130 1.91201 1.91616 1.92116 1.92280 Alpha virt. eigenvalues -- 1.92887 1.93154 1.95367 1.95758 1.96013 Alpha virt. eigenvalues -- 1.96467 1.96860 1.97281 1.98585 1.99755 Alpha virt. eigenvalues -- 2.00025 2.00946 2.02086 2.03057 2.03529 Alpha virt. eigenvalues -- 2.04509 2.05661 2.05926 2.06860 2.07358 Alpha virt. eigenvalues -- 2.08198 2.09518 2.10489 2.11180 2.11263 Alpha virt. eigenvalues -- 2.12607 2.13489 2.15056 2.16495 2.17001 Alpha virt. eigenvalues -- 2.19114 2.20017 2.21757 2.22981 2.24283 Alpha virt. eigenvalues -- 2.24840 2.25110 2.26245 2.27219 2.27450 Alpha virt. eigenvalues -- 2.28062 2.29862 2.30200 2.30577 2.31343 Alpha virt. eigenvalues -- 2.32016 2.32655 2.34495 2.35691 2.36908 Alpha virt. eigenvalues -- 2.37399 2.38799 2.39129 2.39709 2.40085 Alpha virt. eigenvalues -- 2.42323 2.43122 2.43463 2.43863 2.44774 Alpha virt. eigenvalues -- 2.46606 2.47069 2.48135 2.48766 2.49260 Alpha virt. eigenvalues -- 2.49839 2.50946 2.51697 2.52439 2.52752 Alpha virt. eigenvalues -- 2.54356 2.55457 2.56992 2.58599 2.59352 Alpha virt. eigenvalues -- 2.59625 2.60234 2.61371 2.62481 2.63161 Alpha virt. eigenvalues -- 2.63283 2.64002 2.64494 2.65543 2.66135 Alpha virt. eigenvalues -- 2.66781 2.67357 2.69342 2.70205 2.71033 Alpha virt. eigenvalues -- 2.71910 2.74103 2.75733 2.76435 2.77432 Alpha virt. eigenvalues -- 2.80036 2.81703 2.82061 2.82589 2.82702 Alpha virt. eigenvalues -- 2.84249 2.87371 2.88695 2.90244 2.93649 Alpha virt. eigenvalues -- 2.94976 2.96202 2.97037 2.97867 3.04041 Alpha virt. eigenvalues -- 3.04888 3.06328 3.06982 3.09373 3.12282 Alpha virt. eigenvalues -- 3.14057 3.15834 3.17874 3.18347 3.20770 Alpha virt. eigenvalues -- 3.25140 3.25911 3.29890 3.32459 3.35497 Alpha virt. eigenvalues -- 3.38323 3.40849 3.41096 3.43612 3.44346 Alpha virt. eigenvalues -- 3.48054 3.50815 3.51256 3.56543 3.66721 Alpha virt. eigenvalues -- 3.80667 3.82653 3.92618 4.02326 4.04075 Alpha virt. eigenvalues -- 4.04729 4.09104 4.10865 4.11644 4.13349 Alpha virt. eigenvalues -- 4.14507 4.16340 4.17704 4.21783 4.23753 Alpha virt. eigenvalues -- 4.27627 4.32020 4.33167 4.38005 4.40182 Alpha virt. eigenvalues -- 4.40785 4.41894 4.46121 4.51099 4.60712 Alpha virt. eigenvalues -- 4.63870 4.69805 4.77220 4.88862 5.21995 Alpha virt. eigenvalues -- 5.48058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.172248 -0.000000 -0.000004 0.022205 -0.000404 0.000000 2 F -0.000000 9.123696 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.170809 0.000012 0.000001 -0.000000 4 O 0.022205 0.000000 0.000012 8.208903 0.288704 -0.000049 5 H -0.000404 -0.000000 0.000001 0.288704 0.381922 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.764428 7 N -0.000000 0.000000 -0.000021 0.000143 0.000004 -0.068695 8 N -0.000019 -0.000000 -0.000566 -0.003754 -0.000155 -0.074746 9 N -0.077761 -0.000000 -0.000008 0.000249 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000019 0.000001 0.000002 0.454060 12 C 0.000002 -0.000000 -0.000015 0.003363 -0.000423 0.506186 13 C -0.000190 0.000000 -0.002746 -0.066111 0.008339 0.006059 14 C -0.002037 -0.000021 -0.002394 0.194337 -0.025050 -0.000091 15 C 0.000884 0.004537 -0.065025 -0.036118 -0.005557 -0.000240 16 C -0.000045 -0.043346 0.001938 -0.004293 0.004486 -0.000506 17 C -0.000010 0.270673 0.000207 0.000928 -0.000012 -0.000062 18 C 0.000001 -0.043609 0.001677 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004091 -0.038460 -0.000084 0.000006 0.000003 20 C -0.000068 0.000031 0.231607 0.002629 0.000438 0.000028 21 C -0.072398 0.000000 -0.003384 -0.056169 -0.003897 -0.000002 22 C 0.273583 0.000000 0.000996 -0.007689 0.001341 0.000000 23 C 0.322342 0.000000 0.000000 0.000654 -0.000155 0.000000 24 C -0.065280 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002297 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000128 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000141 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041841 33 H 0.000029 -0.000000 0.000000 0.005354 -0.000218 -0.030050 34 H -0.000065 -0.001231 -0.000018 0.006997 0.001092 0.000032 35 H -0.000000 0.000245 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004375 -0.000000 0.020160 0.002792 -0.000036 -0.000000 37 H -0.027390 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000031 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 0.000090 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012869 0.003016 -0.000207 -0.000198 43 H 0.000998 -0.000000 0.000176 -0.001752 -0.000290 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077761 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000021 -0.000566 -0.000008 0.000000 0.000019 -0.000015 4 O 0.000143 -0.003754 0.000249 0.000000 0.000001 0.003363 5 H 0.000004 -0.000155 0.000008 0.000000 0.000002 -0.000423 6 N -0.068695 -0.074746 -0.000000 0.000000 0.454060 0.506186 7 N 6.787952 0.283362 -0.000000 0.000000 0.473696 -0.103770 8 N 0.283362 6.729621 0.000000 0.000000 -0.113363 0.379939 9 N -0.000000 0.000000 6.924723 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.709755 0.000000 0.000000 11 C 0.473696 -0.113363 0.000000 0.000000 4.679531 -0.118483 12 C -0.103770 0.379939 0.000000 0.000000 -0.118483 4.673119 13 C -0.050901 0.247838 -0.000029 0.000000 0.008910 -0.043424 14 C -0.002283 -0.043897 0.002868 -0.000000 -0.000106 -0.001103 15 C -0.000168 -0.011690 -0.000094 -0.000000 0.000642 -0.000115 16 C -0.001035 0.004165 -0.000001 0.000000 0.000545 0.003535 17 C 0.000130 -0.000201 -0.000000 0.000000 0.000338 0.000014 18 C -0.000127 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000115 -0.000250 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002839 -0.000023 0.000000 0.000073 -0.000035 21 C -0.000133 0.004846 -0.044239 0.000000 -0.000007 0.000392 22 C -0.000001 -0.000013 0.372780 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110152 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466410 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064010 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005309 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100103 0.000000 0.000000 29 C -0.000000 0.000000 0.000649 0.000026 0.000000 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0.006661 0.360683 -0.000013 19 C 0.000000 0.000001 0.000000 -0.000182 -0.032351 0.000173 20 C 0.000000 0.000001 -0.000010 0.003616 0.003131 0.000221 21 C 0.000000 -0.000000 0.000050 0.000593 0.000002 0.344048 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.024299 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000477 25 C 0.001341 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005238 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039291 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243558 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039843 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004887 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.669425 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.531232 -0.000122 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000122 0.495023 0.000119 0.000000 -0.000001 34 H -0.000000 0.000000 0.000119 0.563220 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24 C -0.005829 -0.011558 -0.000186 -0.000181 -0.012566 0.000000 25 C -0.005682 -0.036304 0.002943 0.003121 -0.040264 0.000000 26 C 0.002474 0.372473 -0.027453 0.000502 0.004603 0.000000 27 C 0.000103 -0.029245 0.378839 0.004113 0.000458 -0.000000 28 C 0.000001 0.003580 -0.039595 -0.040492 0.003759 0.000000 29 C 0.000002 0.000530 0.004026 0.379487 -0.032806 -0.000000 30 C -0.000183 0.004469 0.000574 -0.027830 0.376949 -0.000000 31 C 0.000000 -0.000216 -0.006122 -0.006256 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000608 37 H 0.450352 0.002477 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002477 0.549476 -0.004684 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004684 0.534949 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536567 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536568 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506303 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017281 43 1 S 0.000998 2 F -0.000000 3 F 0.000176 4 O -0.001752 5 H -0.000290 6 N 0.000088 7 N 0.002623 8 N -0.035313 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000753 13 C 0.383510 14 C -0.038121 15 C 0.006047 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000007 21 C -0.002338 22 C 0.001061 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001123 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017281 43 H 0.518417 Mulliken charges: 1 1 S 0.446328 2 F -0.315064 3 F -0.327818 4 O -0.564290 5 H 0.350091 6 N -0.514411 7 N -0.284994 8 N -0.297100 9 N -0.485538 10 N -0.512792 11 C 0.206003 12 C 0.299402 13 C -0.031671 14 C 0.141645 15 C 0.006822 16 C -0.208737 17 C 0.334954 18 C -0.217558 19 C -0.207957 20 C 0.271711 21 C -0.032754 22 C 0.049395 23 C -0.307750 24 C 0.282514 25 C 0.062940 26 C -0.126098 27 C -0.089260 28 C 0.051025 29 C -0.082318 30 C -0.111222 31 C 0.265256 32 H 0.144563 33 H 0.170304 34 H 0.134157 35 H 0.115249 36 H 0.200047 37 H 0.217020 38 H 0.144580 39 H 0.156275 40 H 0.155176 41 H 0.152179 42 H 0.177706 43 H 0.181991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.446328 2 F -0.315064 3 F -0.327818 4 O -0.214200 6 N -0.514411 7 N -0.284994 8 N -0.297100 9 N -0.485538 10 N -0.512792 11 C 0.350566 12 C 0.469706 13 C 0.328026 14 C 0.141645 15 C 0.006822 16 C -0.074581 17 C 0.334954 18 C -0.102309 19 C -0.207957 20 C 0.271711 21 C 0.167293 22 C 0.049395 23 C -0.090730 24 C 0.282514 25 C 0.062940 26 C 0.018482 27 C 0.067015 28 C 0.051025 29 C 0.072857 30 C 0.040958 31 C 0.265256 Electronic spatial extent (au): = 101783.9029 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9498 Y= -11.3709 Z= 9.3423 Tot= 14.7471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.8373 YY= -347.1411 ZZ= -144.4563 XY= -8.6770 XZ= 46.0721 YZ= -23.6090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6409 YY= -123.6629 ZZ= 79.0219 XY= -8.6770 XZ= 46.0721 YZ= -23.6090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6435 YYY= -6037.8331 ZZZ= -4742.0054 XYY= -566.6140 XXY= -1385.4329 XXZ= -1124.6223 XZZ= 145.6165 YZZ= -2083.1786 YYZ= -2007.9420 XYZ= 235.2649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7470.3074 YYYY= -85321.8518 ZZZZ= -105558.8757 XXXY= -8292.2872 XXXZ= -5340.3010 YYYX= -10840.1073 YYYZ= -38212.0775 ZZZX= -111.4145 ZZZY= -48948.3494 XXYY= -12376.9030 XXZZ= -12176.3771 YYZZ= -34241.6984 XXYZ= -8867.7083 YYXZ= -788.5751 ZZXY= 519.0352 N-N= 2.822062861342D+03 E-N=-9.752343564873D+03 KE= 1.743617161549D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\26-Apr-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,2. 2336414428,5.3435768631,7.7622036963\F,-0.1950045207,7.364031078,1.413 4990161\F,2.9923891789,10.1009529729,4.8490707308\O,2.7561727641,5.899 0284495,5.0896119866\H,1.8129292971,5.7079755922,5.0186195072\N,4.8773 55815,6.2247423423,1.5326559859\N,4.8217455822,8.232504061,2.564234387 2\N,4.703579608,7.2306144131,3.463414193\N,1.9008913381,7.7164742829,8 .7667622974\N,-0.1319545191,9.1704080335,15.925522657\C,4.9270008924,7 .576954381,1.4267668694\C,4.7270690842,6.0456984726,2.8294921693\C,4.4 381141437,7.513930756,4.8490705852\C,2.9426220014,7.2920809119,5.17272 26062\C,2.0579460834,8.0569547138,4.146568105\C,1.2767964701,7.3459846 265,3.2366523075\C,0.5541765651,8.0564374793,2.2957774209\C,0.53689797 19,9.4481234099,2.2720353928\C,1.3436489489,10.154690539,3.1473931983\ C,2.0960391801,9.4427143994,4.0374606862\C,2.5880701873,7.820707457,6. 5001476453\C,2.2314994403,7.1046778134,7.6210213959\C,1.7950065168,5.5 024307463,9.3737264536\C,1.6601925447,6.8477150761,9.7491263607\C,1.27 86194473,7.3238046455,11.0839030895\C,1.0829551029,6.4384756492,12.146 8424046\C,0.7200799222,6.9093269446,13.3948376667\C,0.5488120173,8.281 8812725,13.5932476605\C,0.7441454018,9.1762349274,12.5363894536\C,1.10 64443898,8.6953689244,11.2932943992\C,0.1731927548,8.7721959601,14.880 7702317\H,5.0508124349,8.0915987068,0.4884595716\H,4.6353888959,5.1085 592817,3.3500716285\H,1.2587059318,6.2673584176,3.2045227413\H,-0.1499 680197,9.9343544804,1.5855836806\H,2.5964138564,8.8947491355,6.6195733 222\H,1.6457917142,4.6283827163,9.9858244784\H,1.2158183201,5.37504150 09,12.0121087379\H,0.5702591476,6.2222339837,14.2142574553\H,0.6109029 198,10.2362007643,12.6948143436\H,1.2590905096,9.3762114743,10.4693854 622\H,4.7164407521,8.5445861319,5.0325810376\H,5.0242694846,6.85003021 24,5.4809779812\\Version=ES64L-G16RevA.03\HF=-1756.8059148\RMSD=2.775e -09\RMSF=1.147e-06\Dipole=0.3736723,-4.4736578,3.6755477\Quadrupole=33 .1894331,-91.9403074,58.7508743,-6.4511056,34.253471,-17.5527454\PG=C0 1 [X(C21H13F2N5O1S1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 11 hours 40 minutes 36.6 seconds. Elapsed time: 0 days 2 hours 55 minutes 22.2 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 26 14:41:32 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d,p) F req ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-76,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-14756.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2336414428,5.3435768631,7.7622036963 F,0,-0.1950045207,7.364031078,1.4134990161 F,0,2.9923891789,10.1009529729,4.8490707308 O,0,2.7561727641,5.8990284495,5.0896119866 H,0,1.8129292971,5.7079755922,5.0186195072 N,0,4.877355815,6.2247423423,1.5326559859 N,0,4.8217455822,8.232504061,2.5642343872 N,0,4.703579608,7.2306144131,3.463414193 N,0,1.9008913381,7.7164742829,8.7667622974 N,0,-0.1319545191,9.1704080335,15.925522657 C,0,4.9270008924,7.576954381,1.4267668694 C,0,4.7270690842,6.0456984726,2.8294921693 C,0,4.4381141437,7.513930756,4.8490705852 C,0,2.9426220014,7.2920809119,5.1727226062 C,0,2.0579460834,8.0569547138,4.146568105 C,0,1.2767964701,7.3459846265,3.2366523075 C,0,0.5541765651,8.0564374793,2.2957774209 C,0,0.5368979719,9.4481234099,2.2720353928 C,0,1.3436489489,10.154690539,3.1473931983 C,0,2.0960391801,9.4427143994,4.0374606862 C,0,2.5880701873,7.820707457,6.5001476453 C,0,2.2314994403,7.1046778134,7.6210213959 C,0,1.7950065168,5.5024307463,9.3737264536 C,0,1.6601925447,6.8477150761,9.7491263607 C,0,1.2786194473,7.3238046455,11.0839030895 C,0,1.0829551029,6.4384756492,12.1468424046 C,0,0.7200799222,6.9093269446,13.3948376667 C,0,0.5488120173,8.2818812725,13.5932476605 C,0,0.7441454018,9.1762349274,12.5363894536 C,0,1.1064443898,8.6953689244,11.2932943992 C,0,0.1731927548,8.7721959601,14.8807702317 H,0,5.0508124349,8.0915987068,0.4884595716 H,0,4.6353888959,5.1085592817,3.3500716285 H,0,1.2587059318,6.2673584176,3.2045227413 H,0,-0.1499680197,9.9343544804,1.5855836806 H,0,2.5964138564,8.8947491355,6.6195733222 H,0,1.6457917142,4.6283827163,9.9858244784 H,0,1.2158183201,5.3750415009,12.0121087379 H,0,0.5702591476,6.2222339837,14.2142574553 H,0,0.6109029198,10.2362007643,12.6948143436 H,0,1.2590905096,9.3762114743,10.4693854622 H,0,4.7164407521,8.5445861319,5.0325810376 H,0,5.0242694846,6.8500302124,5.4809779812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6777 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3487 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3767 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.965 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3177 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3514 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3171 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.344 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.439 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3403 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3333 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.159 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5461 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0832 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.088 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5559 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4721 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3941 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3906 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3828 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0793 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.392 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3843 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.086 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3657 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.377 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0807 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4032 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0774 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4676 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.3971 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.3981 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3823 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0801 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.3974 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0798 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.3982 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.428 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3812 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.08 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.972 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2488 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4929 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2759 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7702 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.7214 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.121 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1449 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1876 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2359 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5749 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2662 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1733 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5603 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5948 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6411 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8616 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4622 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.1787 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 110.1074 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9341 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8503 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1248 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.9616 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.727 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.3338 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8915 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.7412 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.1867 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.3513 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5813 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.977 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1383 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6832 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1239 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.4903 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.7914 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6672 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 117.8448 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.6179 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.579 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.749 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.5612 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0431 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3933 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7679 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6655 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.4904 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8937 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3375 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7677 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.2198 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3754 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4024 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5199 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.109 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3711 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5166 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7808 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7021 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6656 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3172 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0172 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2546 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8361 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9093 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6192 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9782 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4026 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5727 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1394 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2878 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.016 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9809 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3289 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.519 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1161 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7641 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -163.2468 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.0624 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.2856 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1842 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7275 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.651 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5236 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7351 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.2162 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3406 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.211 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9178 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2473 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.6909 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.4742 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.7819 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.9741 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.8707 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.3027 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 167.9413 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.0446 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.4575 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5395 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.3735 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8393 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.425 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.0186 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.8472 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.5129 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.0436 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.785 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -50.9332 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.3767 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.7947 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.9339 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.9596 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 112.2367 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.789 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -126.6419 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3324 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.9897 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.4239 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.4929 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.0935 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.5245 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.8891 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -176.8378 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.3333 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.6369 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.8676 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.3258 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 179.6313 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.7816 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.5239 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6855 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0129 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0523 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6462 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.6994 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.8311 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.0396 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.4299 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2102 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.1305 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.6804 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.5496 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.9606 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.4481 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6176 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9738 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1183 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5529 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4974 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0628 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.9111 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.1497 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6865 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.2526 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8184 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4449 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1206 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6161 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8284 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0898 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1121 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9698 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0376 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9637 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7046 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2215 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0553 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9619 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.871 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1117 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0638 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9784 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9535 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0044 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0206 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9378 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9371 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0199 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233641 5.343577 7.762204 2 9 0 -0.195005 7.364031 1.413499 3 9 0 2.992389 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812929 5.707976 5.018620 6 7 0 4.877356 6.224742 1.532656 7 7 0 4.821746 8.232504 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131955 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426767 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438114 7.513931 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056955 4.146568 16 6 0 1.276796 7.345985 3.236652 17 6 0 0.554177 8.056437 2.295777 18 6 0 0.536898 9.448123 2.272035 19 6 0 1.343649 10.154691 3.147393 20 6 0 2.096039 9.442714 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795007 5.502431 9.373726 24 6 0 1.660193 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082955 6.438476 12.146842 27 6 0 0.720080 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744145 9.176235 12.536389 30 6 0 1.106444 8.695369 11.293294 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488460 33 1 0 4.635389 5.108559 3.350072 34 1 0 1.258706 6.267358 3.204523 35 1 0 -0.149968 9.934354 1.585584 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215818 5.375042 12.012109 39 1 0 0.570259 6.222234 14.214257 40 1 0 0.610903 10.236201 12.694814 41 1 0 1.259091 9.376211 10.469385 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024269 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427096 0.000000 4 O 2.779265 4.936546 4.215427 0.000000 5 H 2.799471 4.446483 4.551716 0.965013 0.000000 6 N 6.824437 5.200098 5.438448 4.154208 4.670086 7 N 6.485605 5.219791 3.472481 4.011138 4.631439 8 N 5.304818 5.311881 3.617604 2.865316 3.618418 9 N 2.598173 7.654246 4.714384 4.189994 4.253279 10 N 9.320969 14.624151 11.546221 11.681616 11.607392 11 C 7.237397 5.126446 4.671772 4.576501 5.108026 12 C 5.571517 5.288653 4.851072 3.002347 3.660402 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317338 4.897105 2.827895 1.407930 1.951754 15 C 4.523948 3.609099 2.354702 2.456318 2.517580 16 C 5.040417 2.343163 3.623948 2.777714 2.479096 17 C 6.329457 1.348745 4.079734 4.160374 3.809672 18 C 7.061741 2.369854 3.618941 5.045790 4.812555 19 C 6.725725 3.627895 2.370008 4.886522 4.847163 20 C 5.540359 4.056474 1.376747 3.755064 3.871834 21 C 2.802603 5.816189 2.844125 2.389711 2.694328 22 C 1.766752 6.669971 4.152147 2.852526 2.983031 23 C 1.677689 8.413734 6.561451 4.408488 4.359992 24 C 2.557174 8.555175 6.030659 4.879780 4.868268 25 C 3.983347 9.782121 7.037236 6.335983 6.299528 26 C 4.663469 10.848709 8.385532 7.272906 7.202642 27 C 6.038957 12.024833 9.401064 8.610642 8.532209 28 C 6.743394 12.236911 9.259629 9.102870 9.041418 29 C 6.300850 11.308615 8.062541 8.381100 8.347933 30 C 4.997368 10.053685 6.860064 7.001914 6.985355 31 C 8.165468 13.545696 10.504687 10.525857 10.456586 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028969 5.671875 5.465386 2.679980 3.333111 34 H 4.751455 2.554160 4.517371 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083397 5.788003 36 H 3.748071 6.102321 2.178624 3.367588 3.651360 37 H 2.408643 9.184610 7.625522 5.178840 5.085920 38 H 4.370200 10.875524 8.763536 7.111133 7.026826 39 H 6.720705 12.874344 10.421991 9.388388 9.293463 40 H 7.134543 11.669058 8.200333 9.014009 8.992978 41 H 4.953860 9.390013 5.926003 6.578299 6.593447 42 H 4.884833 6.213997 2.329873 3.293156 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439589 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280855 13.507381 7.582495 0.000000 11 C 1.357260 1.317064 2.077932 7.940550 15.438460 12 C 1.317736 2.204868 1.344037 6.784537 14.313628 13 C 3.585184 2.425695 1.439022 4.671919 12.096166 14 C 4.258226 3.349584 2.454890 3.765957 11.340363 15 C 4.258945 3.189543 2.854630 4.635384 12.032423 16 C 4.138214 3.715471 3.436215 5.577533 12.896532 17 C 4.756820 4.279628 4.388953 6.618373 13.692394 18 C 5.456779 4.463522 4.868056 6.858612 13.672681 19 C 5.526206 4.016470 4.465336 6.150831 12.900652 20 C 4.936103 3.326331 3.467302 5.038282 12.098104 21 C 5.697711 4.544260 3.747711 2.370785 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877944 23 C 8.456063 7.936223 6.810155 2.298174 7.751985 24 C 8.845825 7.970930 6.994211 1.333311 6.837731 25 C 10.265728 9.271690 8.355291 2.431163 5.370376 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656604 10.705357 4.844057 3.498974 28 C 12.977904 11.827913 10.999126 5.044082 2.586973 29 C 12.119277 10.814866 10.088679 4.204646 3.500544 30 C 10.751457 9.498115 8.740247 2.823605 4.818385 31 C 14.380223 13.175635 12.379697 6.440542 1.158963 32 H 2.146063 2.093124 3.116443 8.865270 16.319553 33 H 2.146488 3.226655 2.126174 6.604486 14.048777 34 H 3.986425 4.119104 3.586369 5.783671 13.121946 35 H 6.248040 5.345277 5.864587 7.790657 14.360285 36 H 6.181291 4.672948 4.143770 2.546076 9.701581 37 H 9.189528 8.840609 7.659211 3.329789 7.685726 38 H 11.133184 10.508574 9.417420 4.060038 5.615702 39 H 13.393062 12.563414 11.562085 5.803321 3.480411 40 H 12.605086 11.152338 10.535763 4.841765 3.482130 41 H 10.143408 8.745970 8.096402 2.462836 5.634429 42 H 4.202029 2.490225 2.046698 4.749442 11.939630 43 H 4.000227 3.234137 2.078040 4.615473 11.876839 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513543 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555852 0.000000 16 C 4.080812 3.709569 3.552749 2.554652 1.394138 17 C 4.484047 4.662720 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341660 2.786182 19 C 4.737688 5.332205 4.409652 3.853986 2.430857 20 C 4.279150 4.463320 3.140738 2.575024 1.390570 21 C 5.591887 4.604312 2.498566 1.472145 2.424084 22 C 6.771821 5.505275 3.566560 2.556361 3.606768 23 C 8.790177 7.191602 5.612901 4.708323 5.823909 24 C 8.970256 7.611196 5.671970 4.773422 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019364 26 C 11.445210 10.012335 8.103775 7.268105 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414745 28 C 12.949468 11.760815 9.600888 8.809953 9.569108 29 C 11.978217 10.949328 8.689277 7.912454 8.565510 30 C 10.639355 9.579438 7.350091 6.542336 7.237999 31 C 14.319131 13.168329 10.973048 10.203267 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726543 33 H 3.142787 1.075936 2.841079 3.309877 3.996330 34 H 4.281570 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867578 36 H 5.842385 5.198221 2.903997 2.186729 2.666009 37 H 9.629012 7.919353 6.519946 5.651814 6.783944 38 H 11.431131 9.853888 8.140464 7.309863 8.352758 39 H 13.577053 12.121185 10.214475 9.408615 10.341073 40 H 12.355937 11.481625 9.144069 8.407534 8.939550 41 H 9.922693 9.027024 6.720284 5.935698 6.508197 42 H 3.739324 3.331389 1.083232 2.175969 2.844362 43 H 4.120013 2.786692 1.087956 2.150276 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382812 0.000000 18 C 2.428358 1.391996 0.000000 19 C 2.810919 2.398162 1.384318 0.000000 20 C 2.389295 2.707871 2.355351 1.365731 0.000000 21 C 3.548972 4.676432 4.973201 4.270483 2.989620 22 C 4.493593 5.663699 6.080712 5.486730 4.280966 23 C 6.428912 7.626269 8.221031 7.785530 6.640195 24 C 6.542750 7.631297 7.995674 7.390478 6.288649 25 C 7.847282 8.848317 9.094608 8.426526 7.403398 26 C 8.958383 9.997044 10.337697 9.740036 8.707116 27 C 10.182796 11.159414 11.410336 10.767142 9.791416 28 C 10.424247 11.299721 11.381130 10.642136 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037065 9.070509 8.278985 7.361042 31 C 11.782933 12.611087 12.632076 11.872380 11.032873 32 H 4.727758 4.846377 5.039516 5.006929 4.811612 33 H 4.037212 5.143716 6.065609 6.028273 5.070079 34 H 1.079256 2.126731 3.392316 3.888680 3.387890 35 H 3.385461 2.127620 1.086012 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686624 37 H 7.285111 8.489995 9.163083 8.797472 7.665738 38 H 8.994274 10.101225 10.579223 10.071969 8.995319 39 H 11.057569 12.058803 12.370293 11.770209 10.782703 40 H 9.912295 10.625185 10.452792 9.575845 8.819582 41 H 7.512294 8.309427 8.229416 7.363746 6.486491 42 H 4.061177 5.005280 5.089751 4.185940 2.943366 43 H 4.396194 5.619844 6.097861 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776349 2.414476 0.000000 24 C 3.516182 2.218390 1.403171 0.000000 25 C 4.792952 3.598270 2.551228 1.467613 0.000000 26 C 6.005089 4.716570 3.012203 2.499944 1.397116 27 C 7.201163 5.971558 4.393650 3.765477 2.413333 28 C 7.394817 6.315436 5.204105 4.250796 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413893 30 C 5.092593 4.157119 3.788629 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211414 32 H 6.502221 7.732786 9.810812 9.939995 11.273082 33 H 4.633599 5.291898 6.671381 7.268037 8.717073 34 H 3.878305 4.599227 6.239536 6.582541 7.949913 35 H 6.009767 7.078486 9.169517 8.913330 9.953588 36 H 1.080693 2.083367 4.442458 3.854992 4.912707 37 H 4.819623 3.473814 1.077446 2.231965 2.933580 38 H 6.184341 4.827515 2.704209 2.736298 2.159441 39 H 8.132292 6.856325 5.044687 4.638596 3.393280 40 H 6.936692 6.178685 5.902568 4.610848 3.394544 41 H 4.465493 3.770759 4.061262 2.659502 2.142519 42 H 2.684718 3.866302 6.052688 5.870760 7.065934 43 H 2.813537 3.527633 5.234277 5.434529 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424125 1.398203 0.000000 30 C 2.413020 2.784907 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425562 13.664831 13.857838 12.840422 11.518118 33 H 9.579752 10.930221 11.475746 10.773866 9.402842 34 H 8.945683 10.224713 10.606029 9.788262 8.446694 35 H 11.192920 12.221549 12.140962 11.013371 9.866778 36 H 6.234945 7.305254 7.293861 6.206355 4.909524 37 H 2.874582 4.204880 5.250230 5.291626 4.305897 38 H 1.080138 2.124083 3.375591 3.866060 3.399004 39 H 2.140986 1.079811 2.151339 3.401705 3.864701 40 H 3.865983 3.401476 2.151837 1.079991 2.141024 41 H 3.387503 3.864495 3.385346 2.139548 1.079664 42 H 8.261394 9.411286 9.524870 8.513827 7.228509 43 H 7.754810 9.008815 9.374905 8.573769 7.248286 31 32 33 34 35 31 C 0.000000 32 H 15.211607 0.000000 33 H 12.895365 4.154507 0.000000 34 H 11.991134 5.008485 3.572952 0.000000 35 H 13.349795 5.625615 7.021493 4.248786 0.000000 36 H 8.610133 6.652795 5.402064 4.511675 5.827902 37 H 6.580291 10.667144 7.293934 6.987283 10.096640 38 H 4.566940 12.445134 9.316403 8.852776 11.461463 39 H 2.665372 14.559101 11.653158 11.031331 13.182639 40 H 2.667078 13.164620 11.393569 10.307133 11.139347 41 H 4.583047 10.753895 8.960852 7.902101 9.012153 42 H 10.848029 4.578869 3.826707 4.525869 6.123331 43 H 10.750989 5.144651 2.779336 4.438606 7.173555 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201864 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530720 6.313259 4.945996 4.292119 0.000000 41 H 4.103814 4.788032 4.288500 4.944303 2.472299 42 H 2.671268 7.021407 8.426991 10.338633 8.855892 43 H 3.372204 6.053385 7.702958 9.823569 9.109522 41 42 43 41 H 0.000000 42 H 6.496439 0.000000 43 H 6.741096 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355672 0.0584277 0.0556297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980534010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0628613416 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1926 1809. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80591480 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.41477096D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.64D+03 2.21D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.92D+02 3.34D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.59D+00 1.96D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.27D-02 1.31D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.49D-05 7.71D-04. 128 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.56D-07 2.74D-05. 73 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.56D-10 1.33D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.74D-13 3.84D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 6.73D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 851 with 132 vectors. Isotropic polarizability for W= 0.000000 640.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33801 -24.89390 -24.88868 -19.36055 -14.57521 Alpha occ. eigenvalues -- -14.52086 -14.50886 -14.49253 -14.47596 -10.42135 Alpha occ. eigenvalues -- -10.41133 -10.39186 -10.39068 -10.39032 -10.38168 Alpha occ. eigenvalues -- -10.38036 -10.37708 -10.37210 -10.36712 -10.36268 Alpha occ. eigenvalues -- -10.35683 -10.35417 -10.34397 -10.34324 -10.34240 Alpha occ. eigenvalues -- -10.33940 -10.33477 -10.32142 -10.31100 -10.28071 Alpha occ. eigenvalues -- -8.12423 -6.06063 -6.05711 -6.05549 -1.25365 Alpha occ. eigenvalues -- -1.24173 -1.12039 -1.10572 -1.03600 -0.94810 Alpha occ. eigenvalues -- -0.94180 -0.91681 -0.89554 -0.87836 -0.86941 Alpha occ. eigenvalues -- -0.86549 -0.83404 -0.80094 -0.79978 -0.77078 Alpha occ. eigenvalues -- -0.76045 -0.74573 -0.69546 -0.68588 -0.65878 Alpha occ. eigenvalues -- -0.65547 -0.63906 -0.62956 -0.62623 -0.61614 Alpha occ. eigenvalues -- -0.60309 -0.59012 -0.57263 -0.56839 -0.55230 Alpha occ. eigenvalues -- -0.54347 -0.53724 -0.52487 -0.51537 -0.51406 Alpha occ. eigenvalues -- -0.49879 -0.49035 -0.48371 -0.47965 -0.47633 Alpha occ. eigenvalues -- -0.47620 -0.46290 -0.46094 -0.45527 -0.45203 Alpha occ. eigenvalues -- -0.44503 -0.44105 -0.43628 -0.43173 -0.42923 Alpha occ. eigenvalues -- -0.42560 -0.40713 -0.40417 -0.39226 -0.39079 Alpha occ. eigenvalues -- -0.38900 -0.38343 -0.37463 -0.36369 -0.35894 Alpha occ. eigenvalues -- -0.35352 -0.34318 -0.34153 -0.33183 -0.32944 Alpha occ. eigenvalues -- -0.31027 -0.30305 -0.29384 -0.28583 -0.27313 Alpha occ. eigenvalues -- -0.26624 -0.24484 -0.19462 Alpha virt. eigenvalues -- -0.15314 -0.06963 -0.01977 -0.00964 0.00732 Alpha virt. eigenvalues -- 0.01281 0.01609 0.02273 0.03778 0.04130 Alpha virt. eigenvalues -- 0.06007 0.07214 0.09133 0.10748 0.10984 Alpha virt. eigenvalues -- 0.11581 0.12533 0.13490 0.14493 0.14858 Alpha virt. eigenvalues -- 0.15636 0.15966 0.16493 0.17448 0.17661 Alpha virt. eigenvalues -- 0.18252 0.18373 0.18452 0.19040 0.20004 Alpha virt. eigenvalues -- 0.20546 0.21279 0.21442 0.22757 0.22984 Alpha virt. eigenvalues -- 0.23758 0.24887 0.25421 0.26509 0.27809 Alpha virt. eigenvalues -- 0.28140 0.29424 0.30191 0.30847 0.31307 Alpha virt. eigenvalues -- 0.32941 0.33325 0.35155 0.35318 0.35899 Alpha virt. eigenvalues -- 0.36903 0.37960 0.39307 0.40604 0.40921 Alpha virt. eigenvalues -- 0.42121 0.43986 0.45287 0.45767 0.47153 Alpha virt. eigenvalues -- 0.48013 0.49049 0.49725 0.49931 0.50601 Alpha virt. eigenvalues -- 0.50830 0.52021 0.52637 0.53610 0.53675 Alpha virt. eigenvalues -- 0.54041 0.54713 0.55421 0.55616 0.56208 Alpha virt. eigenvalues -- 0.56452 0.56927 0.57486 0.58282 0.58389 Alpha virt. eigenvalues -- 0.59106 0.59771 0.60096 0.60297 0.60650 Alpha virt. eigenvalues -- 0.61464 0.62075 0.62548 0.62818 0.63089 Alpha virt. eigenvalues -- 0.64396 0.64756 0.65382 0.66288 0.66717 Alpha virt. eigenvalues -- 0.66900 0.67445 0.67628 0.68049 0.69010 Alpha virt. eigenvalues -- 0.70720 0.70872 0.71514 0.71828 0.72855 Alpha virt. eigenvalues -- 0.73052 0.73260 0.74092 0.75131 0.76335 Alpha virt. eigenvalues -- 0.76735 0.77278 0.77789 0.77973 0.78901 Alpha virt. eigenvalues -- 0.79256 0.79591 0.80096 0.80573 0.80957 Alpha virt. eigenvalues -- 0.82513 0.82765 0.83623 0.83890 0.84310 Alpha virt. eigenvalues -- 0.84575 0.85205 0.86170 0.86788 0.87012 Alpha virt. eigenvalues -- 0.87308 0.88069 0.88736 0.88976 0.89405 Alpha virt. eigenvalues -- 0.90362 0.90590 0.90970 0.92180 0.92967 Alpha virt. eigenvalues -- 0.93355 0.94334 0.94761 0.95515 0.96885 Alpha virt. eigenvalues -- 0.98409 0.99145 0.99545 1.00543 1.01779 Alpha virt. eigenvalues -- 1.02079 1.03173 1.04636 1.05743 1.06708 Alpha virt. eigenvalues -- 1.08074 1.10531 1.11391 1.12079 1.13619 Alpha virt. eigenvalues -- 1.14188 1.15760 1.16914 1.17049 1.18479 Alpha virt. eigenvalues -- 1.19804 1.21619 1.21864 1.23061 1.23488 Alpha virt. eigenvalues -- 1.24274 1.24926 1.25499 1.25847 1.27684 Alpha virt. eigenvalues -- 1.28291 1.30098 1.30419 1.30887 1.31376 Alpha virt. eigenvalues -- 1.32167 1.33527 1.35422 1.35801 1.35972 Alpha virt. eigenvalues -- 1.36672 1.37166 1.37475 1.37828 1.38780 Alpha virt. eigenvalues -- 1.39356 1.40599 1.41804 1.42546 1.43385 Alpha virt. eigenvalues -- 1.44114 1.44694 1.46177 1.47287 1.47659 Alpha virt. eigenvalues -- 1.48023 1.49390 1.50176 1.50394 1.50938 Alpha virt. eigenvalues -- 1.51819 1.52897 1.53977 1.54247 1.56620 Alpha virt. eigenvalues -- 1.58244 1.59305 1.61967 1.63359 1.63866 Alpha virt. eigenvalues -- 1.66732 1.67168 1.68716 1.70443 1.71984 Alpha virt. eigenvalues -- 1.73348 1.74613 1.76021 1.76346 1.77231 Alpha virt. eigenvalues -- 1.78068 1.78450 1.79198 1.79803 1.80912 Alpha virt. eigenvalues -- 1.82146 1.82315 1.83432 1.84453 1.85085 Alpha virt. eigenvalues -- 1.85611 1.87732 1.88473 1.88770 1.89231 Alpha virt. eigenvalues -- 1.90130 1.91201 1.91616 1.92116 1.92280 Alpha virt. eigenvalues -- 1.92887 1.93154 1.95367 1.95758 1.96013 Alpha virt. eigenvalues -- 1.96467 1.96860 1.97281 1.98585 1.99755 Alpha virt. eigenvalues -- 2.00025 2.00946 2.02086 2.03057 2.03529 Alpha virt. eigenvalues -- 2.04509 2.05661 2.05926 2.06860 2.07358 Alpha virt. eigenvalues -- 2.08198 2.09518 2.10489 2.11180 2.11263 Alpha virt. eigenvalues -- 2.12607 2.13489 2.15056 2.16495 2.17001 Alpha virt. eigenvalues -- 2.19114 2.20017 2.21757 2.22981 2.24283 Alpha virt. eigenvalues -- 2.24840 2.25110 2.26245 2.27219 2.27450 Alpha virt. eigenvalues -- 2.28062 2.29862 2.30200 2.30577 2.31343 Alpha virt. eigenvalues -- 2.32016 2.32655 2.34495 2.35691 2.36908 Alpha virt. eigenvalues -- 2.37399 2.38799 2.39129 2.39709 2.40085 Alpha virt. eigenvalues -- 2.42323 2.43122 2.43463 2.43863 2.44774 Alpha virt. eigenvalues -- 2.46606 2.47069 2.48135 2.48766 2.49260 Alpha virt. eigenvalues -- 2.49839 2.50946 2.51697 2.52439 2.52752 Alpha virt. eigenvalues -- 2.54356 2.55457 2.56992 2.58599 2.59352 Alpha virt. eigenvalues -- 2.59625 2.60234 2.61371 2.62481 2.63161 Alpha virt. eigenvalues -- 2.63283 2.64002 2.64494 2.65543 2.66135 Alpha virt. eigenvalues -- 2.66781 2.67357 2.69342 2.70205 2.71033 Alpha virt. eigenvalues -- 2.71910 2.74103 2.75733 2.76435 2.77432 Alpha virt. eigenvalues -- 2.80036 2.81703 2.82061 2.82589 2.82702 Alpha virt. eigenvalues -- 2.84249 2.87371 2.88695 2.90244 2.93649 Alpha virt. eigenvalues -- 2.94976 2.96202 2.97037 2.97867 3.04041 Alpha virt. eigenvalues -- 3.04888 3.06329 3.06982 3.09373 3.12282 Alpha virt. eigenvalues -- 3.14057 3.15834 3.17874 3.18347 3.20770 Alpha virt. eigenvalues -- 3.25140 3.25911 3.29890 3.32459 3.35497 Alpha virt. eigenvalues -- 3.38323 3.40849 3.41096 3.43612 3.44346 Alpha virt. eigenvalues -- 3.48054 3.50815 3.51256 3.56543 3.66721 Alpha virt. eigenvalues -- 3.80667 3.82653 3.92618 4.02326 4.04075 Alpha virt. eigenvalues -- 4.04729 4.09104 4.10865 4.11644 4.13349 Alpha virt. eigenvalues -- 4.14507 4.16340 4.17704 4.21783 4.23753 Alpha virt. eigenvalues -- 4.27627 4.32020 4.33167 4.38005 4.40182 Alpha virt. eigenvalues -- 4.40785 4.41894 4.46121 4.51099 4.60712 Alpha virt. eigenvalues -- 4.63870 4.69805 4.77220 4.88862 5.21995 Alpha virt. eigenvalues -- 5.48058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.172248 -0.000000 -0.000004 0.022205 -0.000404 0.000000 2 F -0.000000 9.123696 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.170809 0.000012 0.000001 -0.000000 4 O 0.022205 0.000000 0.000012 8.208903 0.288704 -0.000049 5 H -0.000404 -0.000000 0.000001 0.288704 0.381922 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.764428 7 N -0.000000 0.000000 -0.000021 0.000143 0.000004 -0.068695 8 N -0.000019 -0.000000 -0.000566 -0.003754 -0.000155 -0.074746 9 N -0.077761 -0.000000 -0.000008 0.000249 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000019 0.000001 0.000002 0.454060 12 C 0.000002 -0.000000 -0.000015 0.003363 -0.000423 0.506186 13 C -0.000190 0.000000 -0.002746 -0.066111 0.008339 0.006059 14 C -0.002037 -0.000021 -0.002394 0.194337 -0.025050 -0.000091 15 C 0.000884 0.004537 -0.065025 -0.036118 -0.005557 -0.000240 16 C -0.000045 -0.043346 0.001938 -0.004293 0.004486 -0.000506 17 C -0.000010 0.270673 0.000207 0.000928 -0.000012 -0.000062 18 C 0.000001 -0.043609 0.001677 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004091 -0.038460 -0.000084 0.000006 0.000003 20 C -0.000068 0.000031 0.231607 0.002629 0.000438 0.000028 21 C -0.072398 0.000000 -0.003384 -0.056169 -0.003897 -0.000002 22 C 0.273583 0.000000 0.000996 -0.007689 0.001341 0.000000 23 C 0.322342 0.000000 0.000000 0.000654 -0.000155 0.000000 24 C -0.065280 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002297 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000128 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000141 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041841 33 H 0.000029 -0.000000 0.000000 0.005354 -0.000218 -0.030050 34 H -0.000065 -0.001231 -0.000018 0.006997 0.001092 0.000032 35 H -0.000000 0.000245 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004375 -0.000000 0.020160 0.002792 -0.000036 -0.000000 37 H -0.027390 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000031 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 0.000090 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012869 0.003016 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0.000642 -0.000115 16 C -0.001035 0.004165 -0.000001 0.000000 0.000545 0.003535 17 C 0.000130 -0.000201 -0.000000 0.000000 0.000338 0.000014 18 C -0.000127 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000115 -0.000250 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002839 -0.000023 0.000000 0.000073 -0.000035 21 C -0.000133 0.004846 -0.044239 0.000000 -0.000007 0.000392 22 C -0.000001 -0.000013 0.372780 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110152 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466410 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064010 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005309 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100103 0.000000 0.000000 29 C -0.000000 0.000000 0.000649 0.000026 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011001 -0.000098 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.902217 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0.001341 0.005238 -0.039291 0.243558 -0.039843 0.004887 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005682 0.002474 0.000103 0.000001 0.000002 -0.000183 38 H -0.036304 0.372473 -0.029245 0.003580 0.000530 0.004469 39 H 0.002943 -0.027453 0.378839 -0.039595 0.004026 0.000574 40 H 0.003121 0.000502 0.004113 -0.040492 0.379487 -0.027830 41 H -0.040264 0.004603 0.000458 0.003759 -0.032806 0.376949 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000065 -0.000000 0.004375 2 F 0.000000 -0.000000 -0.000000 -0.001231 0.000245 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000018 -0.000012 0.020160 4 O 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-0.000023 0.000000 0.486310 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006122 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006256 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000086 -0.000000 -0.000000 0.000608 43 H -0.000000 0.000005 0.001123 -0.000007 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027390 0.000031 -0.000000 -0.000000 0.000090 -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 0.012869 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003016 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000207 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004492 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028951 9 N 0.004013 0.000025 0.000001 -0.000003 0.015622 0.000002 10 N 0.000000 -0.000001 0.000545 0.000534 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004192 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371246 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027741 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007225 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000137 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001856 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000042 -0.000846 22 C 0.002500 -0.000002 -0.000000 0.000000 -0.000262 0.000161 23 C 0.360241 0.004484 0.000006 0.000001 0.000573 0.000000 24 C -0.005829 -0.011558 -0.000186 -0.000181 -0.012566 0.000000 25 C -0.005682 -0.036304 0.002943 0.003121 -0.040264 0.000000 26 C 0.002474 0.372473 -0.027453 0.000502 0.004603 0.000000 27 C 0.000103 -0.029245 0.378839 0.004113 0.000458 -0.000000 28 C 0.000001 0.003580 -0.039595 -0.040492 0.003759 0.000000 29 C 0.000002 0.000530 0.004026 0.379487 -0.032806 -0.000000 30 C -0.000183 0.004469 0.000574 -0.027830 0.376949 -0.000000 31 C 0.000000 -0.000216 -0.006122 -0.006256 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000608 37 H 0.450352 0.002477 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002477 0.549476 -0.004684 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004684 0.534949 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536567 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536568 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506303 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017281 43 1 S 0.000998 2 F -0.000000 3 F 0.000176 4 O -0.001752 5 H -0.000290 6 N 0.000088 7 N 0.002623 8 N -0.035313 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000753 13 C 0.383510 14 C -0.038121 15 C 0.006047 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000007 21 C -0.002338 22 C 0.001061 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001123 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017281 43 H 0.518417 Mulliken charges: 1 1 S 0.446328 2 F -0.315064 3 F -0.327818 4 O -0.564290 5 H 0.350091 6 N -0.514411 7 N -0.284994 8 N -0.297100 9 N -0.485538 10 N -0.512793 11 C 0.206003 12 C 0.299402 13 C -0.031671 14 C 0.141645 15 C 0.006822 16 C -0.208737 17 C 0.334954 18 C -0.217558 19 C -0.207958 20 C 0.271711 21 C -0.032753 22 C 0.049395 23 C -0.307749 24 C 0.282514 25 C 0.062940 26 C -0.126098 27 C -0.089260 28 C 0.051025 29 C -0.082318 30 C -0.111222 31 C 0.265257 32 H 0.144563 33 H 0.170304 34 H 0.134157 35 H 0.115249 36 H 0.200047 37 H 0.217020 38 H 0.144580 39 H 0.156275 40 H 0.155176 41 H 0.152179 42 H 0.177706 43 H 0.181991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.446328 2 F -0.315064 3 F -0.327818 4 O -0.214200 6 N -0.514411 7 N -0.284994 8 N -0.297100 9 N -0.485538 10 N -0.512793 11 C 0.350566 12 C 0.469706 13 C 0.328026 14 C 0.141645 15 C 0.006822 16 C -0.074581 17 C 0.334954 18 C -0.102309 19 C -0.207958 20 C 0.271711 21 C 0.167293 22 C 0.049395 23 C -0.090730 24 C 0.282514 25 C 0.062940 26 C 0.018482 27 C 0.067015 28 C 0.051025 29 C 0.072857 30 C 0.040958 31 C 0.265257 APT charges: 1 1 S 0.592584 2 F -0.841524 3 F -0.344972 4 O -0.533212 5 H 0.241377 6 N -0.632564 7 N -0.311609 8 N -0.417518 9 N 0.229581 10 N -0.613031 11 C 0.318501 12 C 0.438797 13 C 0.592479 14 C -0.082804 15 C 0.475910 16 C -0.287855 17 C 0.797434 18 C 0.756936 19 C -1.099488 20 C 0.087659 21 C 0.874020 22 C -0.317794 23 C -0.747860 24 C -0.259308 25 C 0.179262 26 C -0.172750 27 C 0.057743 28 C -0.084959 29 C -0.007696 30 C -0.213468 31 C 0.505837 32 H 0.070174 33 H 0.123475 34 H 0.116846 35 H -0.120450 36 H 0.079185 37 H 0.187964 38 H 0.090789 39 H 0.054015 40 H 0.058768 41 H 0.108412 42 H 0.062862 43 H -0.011746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.592584 2 F -0.841524 3 F -0.344972 4 O -0.291836 6 N -0.632564 7 N -0.311609 8 N -0.417518 9 N 0.229581 10 N -0.613031 11 C 0.388675 12 C 0.562272 13 C 0.643594 14 C -0.082804 15 C 0.475910 16 C -0.171010 17 C 0.797434 18 C 0.636486 19 C -1.099488 20 C 0.087659 21 C 0.953205 22 C -0.317794 23 C -0.559896 24 C -0.259308 25 C 0.179262 26 C -0.081961 27 C 0.111757 28 C -0.084959 29 C 0.051072 30 C -0.105057 31 C 0.505837 Electronic spatial extent (au): = 101783.9030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9498 Y= -11.3709 Z= 9.3423 Tot= 14.7472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.8373 YY= -347.1413 ZZ= -144.4562 XY= -8.6769 XZ= 46.0722 YZ= -23.6090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6410 YY= -123.6630 ZZ= 79.0221 XY= -8.6769 XZ= 46.0722 YZ= -23.6090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6435 YYY= -6037.8360 ZZZ= -4742.0063 XYY= -566.6140 XXY= -1385.4328 XXZ= -1124.6221 XZZ= 145.6171 YZZ= -2083.1787 YYZ= -2007.9425 XYZ= 235.2653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7470.3072 YYYY= -85321.8873 ZZZZ= -105558.9136 XXXY= -8292.2869 XXXZ= -5340.3006 YYYX= -10840.1085 YYYZ= -38212.0874 ZZZX= -111.4072 ZZZY= -48948.3659 XXYY= -12376.9026 XXZZ= -12176.3760 YYZZ= -34241.7059 XXYZ= -8867.7074 YYXZ= -788.5720 ZZXY= 519.0404 N-N= 2.822062861342D+03 E-N=-9.752343559534D+03 KE= 1.743617161837D+03 Exact polarizability: 220.975 -62.743 527.346 21.906-309.7041174.560 Approx polarizability: 286.650-160.2671048.935 170.956-834.4001818.244 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0008 0.0011 2.6146 4.7911 10.9175 Low frequencies --- 13.4259 18.9217 28.4423 Diagonal vibrational polarizability: 298.0394709 239.9370452 514.1820884 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.2913 18.8418 28.3791 Red. masses -- 8.9279 3.9501 9.1328 Frc consts -- 0.0009 0.0008 0.0043 IR Inten -- 1.1821 0.0106 3.6864 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.00 0.00 -0.00 0.18 0.06 0.04 2 9 -0.19 0.03 0.25 0.04 -0.06 -0.04 0.10 0.06 -0.11 3 9 0.15 -0.04 -0.02 -0.06 0.01 0.00 -0.06 0.07 0.03 4 8 0.10 -0.03 -0.00 0.01 0.01 0.00 -0.06 0.07 0.02 5 1 0.10 -0.03 0.03 0.02 -0.01 -0.00 -0.07 0.08 0.06 6 7 -0.08 0.03 -0.12 0.03 0.03 0.02 -0.15 -0.21 0.05 7 7 -0.01 0.01 -0.07 -0.01 0.03 0.01 -0.13 -0.13 -0.10 8 7 0.02 -0.01 -0.09 0.00 0.03 0.01 -0.08 -0.07 -0.02 9 7 0.11 -0.01 -0.00 -0.01 -0.00 0.00 0.07 0.04 0.04 10 7 -0.22 0.04 -0.11 0.05 0.01 0.02 -0.25 -0.11 -0.01 11 6 -0.08 0.03 -0.09 0.00 0.03 0.01 -0.17 -0.22 -0.06 12 6 -0.02 0.01 -0.11 0.03 0.03 0.02 -0.09 -0.11 0.07 13 6 0.09 -0.03 -0.07 -0.01 0.03 0.01 -0.04 0.03 -0.03 14 6 0.11 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.06 0.00 15 6 0.05 -0.02 0.06 -0.01 -0.01 -0.01 -0.03 0.07 -0.01 16 6 -0.04 -0.00 0.12 0.01 -0.02 -0.02 0.02 0.06 -0.04 17 6 -0.11 0.01 0.19 0.01 -0.04 -0.03 0.06 0.06 -0.07 18 6 -0.09 0.01 0.19 -0.01 -0.04 -0.03 0.06 0.06 -0.08 19 6 0.00 -0.00 0.12 -0.04 -0.02 -0.02 0.02 0.06 -0.04 20 6 0.07 -0.02 0.05 -0.04 -0.01 -0.01 -0.02 0.06 -0.00 21 6 0.15 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.07 0.01 22 6 0.12 -0.02 0.01 -0.01 0.00 0.00 0.07 0.06 0.03 23 6 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 0.21 0.04 0.05 24 6 0.05 -0.01 -0.01 -0.01 -0.00 0.00 0.13 0.03 0.04 25 6 0.01 0.01 -0.03 -0.01 -0.00 0.00 0.09 0.01 0.04 26 6 -0.11 0.01 -0.05 -0.23 -0.02 -0.05 0.03 -0.02 0.01 27 6 -0.17 0.02 -0.07 -0.22 -0.02 -0.05 -0.05 -0.04 -0.00 28 6 -0.10 0.02 -0.07 0.02 0.00 0.01 -0.06 -0.05 0.02 29 6 0.02 0.02 -0.04 0.24 0.02 0.07 0.02 -0.02 0.05 30 6 0.08 0.01 -0.03 0.23 0.02 0.06 0.09 0.00 0.07 31 6 -0.17 0.03 -0.09 0.04 0.00 0.01 -0.16 -0.08 0.00 32 1 -0.12 0.05 -0.09 0.00 0.03 0.01 -0.22 -0.29 -0.10 33 1 0.00 -0.00 -0.13 0.04 0.03 0.02 -0.06 -0.08 0.14 34 1 -0.06 -0.00 0.12 0.03 -0.03 -0.02 0.02 0.06 -0.03 35 1 -0.15 0.02 0.26 -0.01 -0.05 -0.04 0.11 0.06 -0.13 36 1 0.18 -0.03 0.01 -0.03 0.00 0.00 -0.04 0.07 0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.29 0.03 0.05 38 1 -0.17 -0.00 -0.05 -0.43 -0.04 -0.10 0.02 -0.01 -0.01 39 1 -0.27 0.02 -0.09 -0.39 -0.03 -0.09 -0.11 -0.06 -0.03 40 1 0.08 0.03 -0.04 0.43 0.04 0.11 0.02 -0.03 0.07 41 1 0.17 0.01 -0.01 0.40 0.03 0.11 0.15 0.02 0.09 42 1 0.11 -0.04 -0.06 -0.03 0.04 0.01 -0.04 0.05 -0.11 43 1 0.12 -0.05 -0.11 -0.00 0.04 0.02 -0.03 0.08 -0.00 4 5 6 A A A Frequencies -- 31.2012 41.9540 47.5422 Red. masses -- 8.3500 6.5467 9.8332 Frc consts -- 0.0048 0.0068 0.0131 IR Inten -- 0.3748 2.5601 3.7385 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.06 0.13 -0.03 0.05 0.06 -0.13 0.01 2 9 -0.19 0.03 0.12 -0.15 0.08 -0.01 0.10 0.14 -0.11 3 9 -0.02 0.06 -0.06 0.03 -0.06 -0.05 -0.15 0.01 0.23 4 8 0.01 0.06 -0.03 -0.15 -0.04 -0.03 0.00 -0.03 -0.07 5 1 0.02 0.05 -0.04 -0.15 -0.02 0.03 0.00 -0.04 -0.06 6 7 0.31 -0.22 0.15 0.08 0.09 -0.00 0.13 -0.04 0.04 7 7 0.04 -0.11 -0.06 0.17 0.02 0.13 -0.12 -0.01 -0.03 8 7 0.05 -0.03 0.03 -0.03 -0.02 0.05 -0.00 0.01 0.00 9 7 -0.03 0.04 -0.03 -0.06 -0.04 -0.01 -0.01 -0.13 -0.02 10 7 0.04 -0.10 0.02 -0.09 0.06 -0.05 0.03 0.28 -0.15 11 6 0.20 -0.22 0.01 0.23 0.09 0.10 -0.04 -0.04 -0.01 12 6 0.22 -0.10 0.16 -0.08 0.02 -0.03 0.15 -0.01 0.05 13 6 -0.01 0.08 -0.01 -0.10 -0.09 0.05 -0.02 0.02 -0.00 14 6 -0.01 0.07 -0.03 -0.12 -0.04 -0.03 -0.02 -0.03 -0.01 15 6 -0.03 0.05 -0.02 -0.07 -0.02 -0.05 -0.03 0.01 0.03 16 6 -0.07 0.04 0.02 -0.12 0.02 -0.03 0.04 0.05 -0.06 17 6 -0.14 0.04 0.07 -0.08 0.05 -0.03 0.02 0.10 -0.01 18 6 -0.15 0.04 0.06 0.00 0.05 -0.06 -0.09 0.10 0.14 19 6 -0.10 0.05 0.01 0.05 0.01 -0.07 -0.15 0.07 0.23 20 6 -0.05 0.05 -0.03 0.01 -0.02 -0.06 -0.11 0.03 0.16 21 6 -0.02 0.06 -0.03 -0.14 -0.04 -0.03 -0.03 -0.10 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.04 -0.00 0.00 -0.13 -0.01 23 6 -0.01 0.03 -0.06 0.20 -0.03 0.07 0.06 -0.12 0.01 24 6 -0.02 0.03 -0.04 0.07 -0.03 0.03 0.02 -0.12 -0.00 25 6 -0.01 0.01 -0.03 0.06 -0.01 0.02 0.01 -0.07 -0.02 26 6 -0.01 -0.02 -0.05 0.03 -0.00 0.03 0.00 -0.01 0.02 27 6 -0.00 -0.04 -0.04 -0.00 0.01 0.01 0.00 0.06 -0.00 28 6 0.01 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.08 -0.08 29 6 0.01 -0.02 0.01 0.04 0.01 -0.01 0.02 0.01 -0.13 30 6 0.00 0.00 -0.00 0.07 -0.01 0.01 0.01 -0.06 -0.10 31 6 0.03 -0.07 0.01 -0.05 0.04 -0.03 0.02 0.17 -0.12 32 1 0.23 -0.31 -0.03 0.38 0.14 0.14 -0.10 -0.05 -0.02 33 1 0.27 -0.05 0.25 -0.24 -0.01 -0.10 0.26 -0.01 0.08 34 1 -0.07 0.04 0.02 -0.19 0.02 -0.01 0.12 0.05 -0.16 35 1 -0.20 0.03 0.11 0.03 0.08 -0.07 -0.11 0.12 0.18 36 1 -0.03 0.06 -0.03 -0.20 -0.03 -0.05 -0.06 -0.10 0.05 37 1 0.00 0.03 -0.07 0.33 -0.02 0.10 0.10 -0.12 0.03 38 1 -0.02 -0.01 -0.07 0.01 -0.01 0.04 -0.01 -0.02 0.08 39 1 -0.00 -0.06 -0.05 -0.04 0.02 0.01 -0.00 0.11 0.04 40 1 0.02 -0.02 0.04 0.05 0.01 -0.02 0.02 0.02 -0.19 41 1 0.00 0.02 0.01 0.10 -0.02 0.00 0.02 -0.11 -0.14 42 1 -0.04 0.11 -0.08 -0.06 -0.11 0.11 -0.07 0.03 -0.01 43 1 -0.01 0.15 0.07 -0.16 -0.14 0.05 0.00 0.05 0.01 7 8 9 A A A Frequencies -- 60.4534 73.8252 89.9975 Red. masses -- 10.0786 6.0480 8.1244 Frc consts -- 0.0217 0.0194 0.0388 IR Inten -- 0.6531 0.3442 0.7867 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.01 0.05 0.04 0.03 -0.00 -0.04 -0.03 -0.10 2 9 -0.03 0.03 0.05 0.08 -0.03 -0.04 -0.05 -0.09 0.12 3 9 0.09 -0.00 -0.04 -0.10 0.04 0.07 -0.04 0.12 -0.03 4 8 0.04 0.02 0.01 0.01 0.01 0.01 0.06 0.11 0.05 5 1 0.04 -0.00 0.08 0.00 0.03 -0.00 0.07 0.08 -0.01 6 7 -0.09 -0.03 0.03 -0.13 -0.04 -0.06 -0.20 -0.05 0.13 7 7 -0.07 -0.01 -0.01 0.31 -0.06 -0.00 0.13 0.01 0.04 8 7 0.01 0.00 0.02 -0.00 -0.05 -0.04 0.02 0.06 0.09 9 7 -0.22 -0.02 -0.05 0.02 0.03 -0.01 0.02 -0.08 0.04 10 7 0.38 0.04 0.09 0.09 -0.04 0.04 -0.01 0.24 -0.17 11 6 -0.13 -0.03 -0.00 0.22 -0.05 -0.01 -0.00 -0.06 0.07 12 6 -0.01 -0.01 0.04 -0.25 -0.04 -0.07 -0.18 0.03 0.14 13 6 0.02 0.02 0.02 0.03 -0.01 -0.04 0.02 0.15 0.07 14 6 0.02 0.02 0.01 0.03 0.01 -0.00 0.02 0.11 0.05 15 6 0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.08 0.02 16 6 -0.01 0.02 0.04 0.08 -0.01 -0.03 -0.01 0.03 0.08 17 6 0.01 0.02 0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.02 -0.02 -0.13 -0.01 0.11 0.06 -0.03 -0.10 19 6 0.10 0.01 -0.05 -0.17 0.01 0.14 0.07 0.01 -0.14 20 6 0.07 0.01 -0.02 -0.08 0.02 0.07 0.02 0.07 -0.05 21 6 -0.05 0.02 -0.01 0.06 0.02 -0.00 -0.00 0.07 0.05 22 6 -0.04 0.00 -0.01 0.05 0.03 -0.00 0.00 -0.01 0.01 23 6 0.14 -0.01 0.02 -0.00 0.03 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.04 -0.01 0.03 -0.02 0.01 -0.13 -0.01 25 6 -0.22 -0.03 -0.06 -0.05 0.02 -0.02 0.03 -0.14 -0.00 26 6 -0.23 -0.03 -0.06 -0.05 0.01 -0.04 0.03 -0.11 0.02 27 6 -0.15 -0.02 -0.04 -0.04 -0.00 -0.03 0.03 -0.06 0.01 28 6 -0.08 -0.01 -0.03 -0.03 -0.00 -0.01 0.03 -0.05 -0.05 29 6 -0.15 -0.02 -0.05 -0.05 0.01 -0.01 0.04 -0.09 -0.08 30 6 -0.23 -0.03 -0.07 -0.06 0.02 -0.01 0.04 -0.13 -0.05 31 6 0.15 0.01 0.03 0.03 -0.02 0.01 0.01 0.07 -0.10 32 1 -0.19 -0.05 -0.02 0.41 -0.06 0.01 0.04 -0.12 0.04 33 1 0.04 0.00 0.06 -0.52 -0.03 -0.10 -0.30 0.07 0.18 34 1 -0.06 0.02 0.07 0.17 -0.01 -0.09 -0.04 0.03 0.14 35 1 0.08 0.03 -0.03 -0.20 -0.03 0.16 0.10 -0.06 -0.16 36 1 -0.15 0.02 -0.03 0.06 0.02 -0.00 -0.01 0.06 0.10 37 1 0.29 -0.02 0.05 -0.02 0.03 -0.02 -0.05 -0.14 -0.13 38 1 -0.26 -0.03 -0.06 -0.05 0.01 -0.05 0.03 -0.11 0.05 39 1 -0.12 -0.01 -0.03 -0.03 -0.01 -0.03 0.03 -0.02 0.04 40 1 -0.12 -0.02 -0.04 -0.05 0.01 0.01 0.05 -0.08 -0.11 41 1 -0.25 -0.04 -0.07 -0.06 0.03 -0.01 0.05 -0.17 -0.08 42 1 0.02 0.02 0.01 0.03 -0.01 -0.08 -0.02 0.17 -0.00 43 1 0.02 0.02 0.02 0.04 0.01 -0.02 0.03 0.21 0.12 10 11 12 A A A Frequencies -- 100.1829 129.3247 137.6366 Red. masses -- 6.8132 8.2924 9.8157 Frc consts -- 0.0403 0.0817 0.1096 IR Inten -- 3.6935 1.6399 4.3156 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.02 0.06 -0.04 0.02 0.05 0.01 2 9 -0.03 -0.01 0.03 0.05 -0.02 -0.09 0.16 -0.03 -0.06 3 9 -0.11 0.04 0.09 0.10 0.01 -0.19 0.20 0.02 -0.18 4 8 -0.01 0.01 0.00 -0.18 0.03 0.04 0.01 0.03 0.04 5 1 -0.02 -0.00 0.10 -0.20 0.12 0.02 0.01 0.03 0.07 6 7 0.19 -0.01 -0.10 0.05 0.04 0.01 0.11 -0.02 -0.10 7 7 -0.00 0.01 -0.16 -0.08 -0.01 0.11 -0.03 -0.01 -0.13 8 7 -0.13 0.03 -0.15 0.00 -0.06 0.06 -0.10 -0.00 -0.13 9 7 0.15 -0.03 0.09 0.28 0.03 0.12 -0.27 0.01 -0.00 10 7 0.08 0.08 0.05 0.19 0.19 -0.02 -0.15 0.30 -0.08 11 6 0.18 -0.02 -0.13 -0.05 0.05 0.07 0.09 -0.02 -0.11 12 6 -0.00 0.02 -0.12 0.07 -0.03 0.00 -0.01 -0.01 -0.11 13 6 -0.07 0.05 -0.14 -0.03 -0.13 0.06 -0.00 0.01 -0.10 14 6 -0.03 0.01 0.02 -0.06 0.01 0.00 0.02 0.03 0.03 15 6 -0.09 0.03 0.07 -0.00 0.02 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.02 0.09 0.02 0.01 -0.06 0.00 0.01 0.05 17 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.15 -0.14 -0.00 0.04 -0.09 -0.00 0.10 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 -0.07 -0.00 0.07 20 6 -0.03 0.02 0.01 -0.01 0.01 -0.06 0.03 0.02 0.00 21 6 0.11 -0.02 0.07 0.08 0.06 0.03 -0.05 0.05 0.01 22 6 0.12 -0.03 0.08 0.17 0.07 0.06 -0.16 0.05 -0.00 23 6 -0.06 -0.03 0.04 0.02 0.00 -0.03 0.00 -0.01 0.01 24 6 0.02 -0.03 0.06 0.16 -0.01 0.05 -0.15 -0.03 0.01 25 6 -0.03 -0.03 0.05 0.05 -0.06 0.04 -0.07 -0.08 0.07 26 6 -0.06 -0.02 0.05 -0.04 -0.07 0.01 0.01 -0.09 0.08 27 6 -0.08 -0.01 0.05 -0.14 -0.09 -0.01 0.09 -0.11 0.12 28 6 -0.07 -0.01 0.04 -0.15 -0.09 -0.01 0.10 -0.11 0.15 29 6 -0.08 -0.02 0.02 -0.14 -0.09 -0.00 0.08 -0.10 0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.07 0.02 -0.01 -0.08 0.12 31 6 -0.00 0.03 0.04 -0.02 0.00 -0.00 0.01 0.01 0.08 32 1 0.30 -0.04 -0.13 -0.09 0.11 0.10 0.17 -0.03 -0.11 33 1 -0.06 0.03 -0.11 0.14 -0.06 -0.04 -0.04 -0.00 -0.11 34 1 -0.17 0.02 0.15 0.07 0.01 -0.09 0.04 0.01 0.05 35 1 0.28 0.00 -0.28 -0.21 -0.01 0.10 -0.17 -0.02 0.17 36 1 0.15 -0.03 0.10 0.16 0.07 0.02 -0.06 0.06 -0.00 37 1 -0.16 -0.03 0.01 -0.09 -0.02 -0.09 0.12 -0.02 0.01 38 1 -0.05 -0.02 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.06 39 1 -0.08 -0.00 0.05 -0.16 -0.09 -0.02 0.12 -0.13 0.11 40 1 -0.09 -0.02 0.01 -0.18 -0.09 -0.01 0.11 -0.10 0.17 41 1 -0.06 -0.04 0.03 -0.02 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.10 0.07 -0.19 0.08 -0.17 0.13 0.04 0.00 -0.12 43 1 0.02 0.11 -0.17 -0.12 -0.23 0.04 0.04 -0.00 -0.15 13 14 15 A A A Frequencies -- 162.8565 166.4443 180.6823 Red. masses -- 8.2791 8.6512 8.7343 Frc consts -- 0.1294 0.1412 0.1680 IR Inten -- 13.5319 18.3960 5.0041 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.13 -0.09 -0.02 0.05 0.02 0.06 -0.09 0.09 2 9 -0.02 -0.08 0.14 -0.19 0.13 -0.03 -0.09 -0.06 0.10 3 9 -0.16 0.02 0.24 -0.11 -0.13 0.13 -0.11 0.25 -0.06 4 8 -0.18 0.00 0.11 0.17 -0.07 -0.08 -0.10 0.03 -0.16 5 1 -0.20 0.11 0.09 0.20 -0.16 -0.17 -0.13 0.12 0.02 6 7 0.08 0.05 -0.08 -0.09 -0.02 0.01 -0.03 0.02 -0.07 7 7 -0.08 -0.05 0.10 0.09 0.01 -0.03 0.03 -0.05 0.05 8 7 -0.03 -0.14 0.01 0.14 0.03 0.01 0.13 -0.10 0.01 9 7 -0.08 0.10 -0.04 0.03 0.08 -0.02 0.00 -0.07 0.00 10 7 -0.03 0.09 -0.14 0.02 0.31 -0.03 -0.13 0.01 0.06 11 6 -0.01 0.06 0.04 -0.05 -0.02 -0.02 -0.07 0.03 0.00 12 6 0.06 -0.08 -0.10 0.03 0.02 0.03 0.10 -0.06 -0.07 13 6 -0.00 -0.20 0.02 0.07 0.06 -0.01 0.08 -0.13 0.01 14 6 -0.02 -0.02 0.04 0.05 -0.05 -0.08 0.03 0.00 -0.06 15 6 0.02 0.00 0.05 0.05 -0.11 -0.14 0.14 0.12 -0.11 16 6 0.05 -0.02 0.06 0.05 -0.06 -0.18 0.18 0.10 -0.13 17 6 0.05 -0.04 0.05 -0.02 0.02 -0.09 0.02 0.03 -0.06 18 6 0.12 -0.04 -0.03 0.04 0.02 -0.04 -0.07 0.02 -0.08 19 6 0.07 -0.00 0.00 0.04 -0.02 -0.00 -0.06 0.03 -0.11 20 6 -0.02 0.00 0.09 -0.00 -0.10 -0.03 0.02 0.13 -0.10 21 6 0.03 0.10 -0.00 -0.02 -0.04 -0.08 0.08 -0.07 0.00 22 6 -0.03 0.12 -0.03 0.01 0.04 -0.02 0.08 -0.08 0.02 23 6 0.02 0.08 -0.10 -0.00 0.09 0.01 -0.12 -0.05 0.04 24 6 -0.05 0.06 -0.07 0.02 0.10 0.00 -0.11 -0.04 0.01 25 6 -0.03 0.01 -0.06 0.01 0.03 0.04 -0.11 -0.01 0.02 26 6 0.02 -0.04 -0.10 0.01 -0.04 -0.00 -0.06 0.01 0.06 27 6 0.07 -0.08 -0.07 -0.02 -0.14 0.03 0.05 0.03 0.09 28 6 0.07 -0.09 -0.03 -0.06 -0.16 0.13 0.09 0.04 0.10 29 6 0.05 -0.05 -0.00 -0.06 -0.10 0.18 0.05 0.01 0.08 30 6 -0.00 -0.00 -0.03 -0.03 0.01 0.14 -0.06 -0.01 0.05 31 6 0.04 -0.05 -0.06 -0.03 -0.06 0.10 0.03 0.04 0.09 32 1 -0.03 0.16 0.09 -0.12 -0.04 -0.05 -0.16 0.09 0.03 33 1 0.12 -0.14 -0.19 0.04 0.03 0.05 0.16 -0.10 -0.13 34 1 0.05 -0.02 0.08 0.02 -0.06 -0.22 0.25 0.10 -0.13 35 1 0.18 -0.06 -0.09 0.04 0.06 -0.02 -0.15 -0.01 -0.03 36 1 0.08 0.10 -0.05 -0.06 -0.03 -0.13 0.08 -0.07 0.03 37 1 0.07 0.06 -0.11 -0.03 0.10 0.02 -0.19 -0.04 0.04 38 1 0.01 -0.03 -0.14 0.04 -0.02 -0.06 -0.09 0.01 0.07 39 1 0.09 -0.11 -0.08 -0.01 -0.22 -0.03 0.09 0.03 0.10 40 1 0.05 -0.06 0.05 -0.08 -0.11 0.25 0.09 0.02 0.07 41 1 -0.02 0.02 -0.01 -0.04 0.08 0.20 -0.10 -0.01 0.04 42 1 0.12 -0.24 0.08 -0.02 0.08 -0.02 0.14 -0.15 0.05 43 1 -0.08 -0.30 -0.02 0.08 0.11 0.04 -0.01 -0.19 0.02 16 17 18 A A A Frequencies -- 190.0376 225.4808 247.4827 Red. masses -- 7.7192 7.4362 6.9638 Frc consts -- 0.1642 0.2228 0.2513 IR Inten -- 6.1311 7.7347 4.8185 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.02 -0.09 0.13 -0.01 -0.06 0.11 2 9 0.01 -0.09 0.13 0.13 -0.06 -0.01 -0.07 -0.03 0.11 3 9 -0.02 0.13 0.03 0.01 0.11 -0.05 0.07 -0.01 0.02 4 8 -0.01 0.01 -0.07 -0.00 -0.04 -0.15 -0.10 0.01 0.10 5 1 -0.01 0.05 -0.08 -0.02 -0.06 0.08 -0.11 0.07 0.02 6 7 0.01 -0.00 -0.07 -0.04 -0.00 0.04 0.07 -0.02 0.08 7 7 0.00 -0.02 -0.04 0.03 0.00 0.04 -0.12 0.06 -0.07 8 7 0.01 -0.03 -0.05 0.04 0.00 0.04 -0.23 0.11 -0.03 9 7 -0.14 -0.02 -0.05 0.03 0.03 -0.10 0.05 0.01 -0.00 10 7 0.16 0.02 0.08 0.04 0.11 -0.13 0.02 0.01 -0.11 11 6 0.00 -0.00 -0.05 -0.02 -0.00 0.04 0.07 -0.02 -0.01 12 6 0.02 -0.02 -0.07 0.00 -0.00 0.04 -0.13 0.07 0.06 13 6 0.04 -0.03 -0.03 -0.02 -0.00 0.02 -0.09 0.07 0.00 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.06 0.01 0.04 15 6 0.09 0.07 -0.01 -0.09 0.06 0.11 0.13 -0.01 -0.10 16 6 0.13 0.04 -0.00 -0.17 0.06 0.19 0.28 -0.02 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.10 -0.01 -0.05 18 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.07 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.00 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.07 -0.01 0.02 22 6 -0.24 -0.03 -0.07 0.02 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.00 0.09 -0.05 0.09 0.10 -0.06 0.03 0.07 24 6 0.16 0.00 0.05 0.00 0.12 -0.04 -0.01 0.05 0.00 25 6 0.19 0.01 0.07 0.03 0.15 -0.08 -0.01 0.07 -0.04 26 6 0.08 0.01 0.05 0.06 0.04 -0.18 0.01 0.00 -0.10 27 6 -0.13 0.00 -0.00 0.03 -0.13 -0.14 0.03 -0.06 -0.08 28 6 -0.21 -0.01 -0.02 -0.00 -0.15 -0.03 0.03 -0.07 -0.06 29 6 -0.12 -0.01 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.09 0.00 0.05 0.00 0.13 0.01 -0.01 0.06 -0.03 31 6 -0.11 0.00 0.00 0.01 -0.15 -0.04 0.03 -0.08 -0.07 32 1 -0.01 0.01 -0.04 -0.04 -0.00 0.04 0.20 -0.09 -0.03 33 1 0.03 -0.03 -0.08 0.00 0.00 0.05 -0.19 0.11 0.12 34 1 0.17 0.04 -0.01 -0.21 0.06 0.24 0.37 -0.02 -0.24 35 1 -0.04 -0.03 0.05 0.08 0.01 -0.10 -0.15 -0.01 0.19 36 1 -0.09 -0.03 -0.02 0.06 -0.12 -0.01 -0.15 -0.01 0.05 37 1 0.50 0.01 0.17 -0.09 0.14 0.16 -0.13 0.06 0.10 38 1 0.13 0.02 0.08 0.11 0.06 -0.29 0.03 0.02 -0.16 39 1 -0.20 -0.01 -0.02 0.05 -0.21 -0.21 0.04 -0.09 -0.10 40 1 -0.17 -0.01 -0.03 -0.05 -0.06 0.20 -0.00 -0.02 0.06 41 1 0.15 0.01 0.06 -0.01 0.21 0.08 -0.02 0.08 -0.02 42 1 0.05 -0.03 -0.03 -0.06 0.01 0.03 -0.13 0.08 0.01 43 1 0.05 -0.04 -0.04 -0.03 0.02 0.05 0.01 0.08 -0.08 19 20 21 A A A Frequencies -- 278.3700 287.0166 297.2861 Red. masses -- 9.4819 6.1498 6.7483 Frc consts -- 0.4329 0.2985 0.3514 IR Inten -- 7.6226 3.9830 3.7217 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.15 -0.15 -0.02 0.04 -0.03 0.04 -0.05 2 9 -0.10 0.17 -0.12 -0.03 0.04 -0.04 0.00 0.02 0.01 3 9 -0.09 0.11 -0.11 -0.02 -0.00 -0.02 -0.02 0.13 -0.05 4 8 0.21 0.02 0.35 -0.05 0.03 0.13 0.32 -0.10 -0.11 5 1 0.24 -0.10 0.21 -0.05 0.09 -0.03 0.38 -0.37 -0.16 6 7 0.03 0.03 -0.11 -0.03 -0.00 -0.02 0.09 0.03 0.00 7 7 -0.01 -0.08 0.07 0.06 0.01 -0.04 -0.17 -0.07 0.15 8 7 0.02 -0.14 -0.00 0.10 0.02 -0.01 -0.24 -0.13 0.04 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.10 0.03 0.03 10 7 0.11 -0.05 -0.11 -0.12 -0.02 -0.09 -0.06 -0.00 -0.00 11 6 -0.01 0.04 0.01 -0.02 -0.01 -0.04 0.04 0.04 0.11 12 6 0.04 -0.09 -0.12 0.06 0.01 -0.01 -0.13 -0.09 -0.04 13 6 0.08 -0.03 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.03 14 6 0.08 0.06 0.11 0.03 0.02 0.03 0.01 -0.06 0.00 15 6 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 16 6 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 0.02 0.02 0.00 17 6 -0.02 0.02 -0.06 -0.02 -0.00 -0.01 0.02 0.02 0.00 18 6 -0.03 0.01 -0.06 -0.01 -0.00 -0.02 0.01 0.02 -0.00 19 6 -0.06 -0.02 -0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.00 20 6 -0.04 -0.00 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.01 21 6 0.02 0.07 0.10 0.07 0.01 0.05 -0.09 -0.05 -0.05 22 6 -0.05 0.01 0.07 -0.04 -0.01 0.01 0.01 0.02 0.01 23 6 -0.12 -0.00 0.10 0.30 0.02 0.14 0.08 0.02 -0.01 24 6 -0.08 -0.00 0.04 0.13 0.02 0.06 0.08 0.01 0.01 25 6 0.06 -0.01 0.03 -0.10 0.00 -0.02 -0.03 -0.01 -0.01 26 6 0.11 -0.04 -0.00 -0.18 -0.03 -0.07 -0.09 -0.01 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 -0.01 0.01 0.01 28 6 -0.08 -0.05 -0.14 0.21 -0.01 0.01 0.09 0.01 0.03 29 6 0.02 -0.01 -0.08 0.00 -0.00 -0.02 -0.01 -0.00 0.00 30 6 0.12 -0.00 -0.03 -0.18 -0.01 -0.07 -0.09 -0.01 -0.02 31 6 -0.06 -0.05 -0.16 0.19 -0.01 -0.00 0.08 0.02 0.03 32 1 -0.05 0.13 0.06 -0.07 -0.02 -0.05 0.16 0.12 0.18 33 1 0.08 -0.15 -0.21 0.08 0.02 0.01 -0.18 -0.14 -0.13 34 1 -0.04 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.02 0.01 35 1 -0.03 0.00 -0.07 0.01 -0.01 -0.04 -0.01 0.02 0.01 36 1 -0.06 0.07 0.13 0.20 0.01 0.12 -0.13 -0.04 -0.15 37 1 -0.17 0.02 0.11 0.52 0.03 0.21 0.09 0.01 -0.03 38 1 0.19 -0.03 -0.01 -0.31 -0.03 -0.12 -0.15 -0.01 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 40 1 0.01 -0.01 -0.05 -0.01 -0.01 0.00 -0.01 0.00 -0.01 41 1 0.18 -0.04 -0.05 -0.28 -0.02 -0.10 -0.14 -0.02 -0.03 42 1 0.15 -0.03 -0.12 0.04 0.00 0.00 -0.07 0.03 -0.13 43 1 0.07 -0.01 0.04 0.04 0.00 -0.01 0.00 0.08 0.07 22 23 24 A A A Frequencies -- 314.1347 342.4987 362.6532 Red. masses -- 10.4528 7.5542 4.7378 Frc consts -- 0.6077 0.5221 0.3671 IR Inten -- 11.4801 32.1357 19.6910 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.17 0.01 0.05 -0.06 -0.03 0.00 0.01 2 9 -0.02 0.06 -0.03 -0.07 0.15 -0.07 -0.05 0.01 -0.02 3 9 -0.03 0.01 -0.03 -0.06 0.29 -0.10 0.01 -0.13 -0.01 4 8 0.01 0.06 0.34 -0.10 -0.24 0.05 0.02 0.11 -0.18 5 1 0.03 0.10 -0.08 -0.12 -0.15 0.07 0.00 0.16 -0.11 6 7 0.04 0.02 0.01 -0.01 -0.03 0.10 0.04 0.01 0.05 7 7 -0.06 -0.02 0.06 -0.00 0.09 -0.08 -0.09 -0.00 0.06 8 7 -0.08 -0.04 0.01 -0.03 0.14 -0.01 -0.12 -0.01 0.02 9 7 0.03 -0.13 -0.19 -0.07 0.03 -0.03 -0.12 -0.00 -0.02 10 7 -0.05 0.13 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.01 0.02 0.04 0.02 -0.04 -0.02 0.03 0.01 0.07 12 6 -0.04 -0.02 -0.01 -0.04 0.10 0.11 -0.08 -0.01 0.04 13 6 0.02 0.01 0.01 -0.02 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.08 0.04 0.03 -0.24 0.04 0.08 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.06 -0.02 0.02 0.01 16 6 -0.01 -0.02 0.01 0.01 -0.05 0.03 0.03 -0.01 -0.04 17 6 -0.01 -0.00 0.01 0.02 -0.05 0.00 0.00 -0.01 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.01 0.00 -0.01 -0.06 19 6 -0.02 0.03 -0.02 0.02 -0.13 0.03 -0.06 0.01 -0.01 20 6 -0.02 0.00 -0.03 0.05 -0.05 0.06 -0.07 -0.01 -0.00 21 6 0.08 0.05 0.00 0.20 -0.11 0.00 0.33 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.03 -0.00 -0.01 0.00 0.01 23 6 0.08 -0.07 -0.13 0.05 0.02 -0.04 0.08 0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.00 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 -0.00 -0.02 0.01 -0.00 26 6 0.02 0.16 -0.10 0.02 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.02 0.16 0.01 -0.01 -0.00 0.01 0.01 0.00 30 6 -0.02 0.14 0.08 0.03 -0.02 0.01 0.04 0.01 0.01 31 6 -0.06 -0.03 0.21 -0.04 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.05 0.05 0.07 0.06 -0.13 -0.06 0.10 0.02 0.08 33 1 -0.05 -0.04 -0.03 -0.07 0.17 0.22 -0.12 -0.01 0.03 34 1 -0.02 -0.02 0.02 0.01 -0.05 0.04 0.06 -0.01 -0.08 35 1 0.02 -0.03 -0.04 0.05 -0.05 0.01 0.04 -0.03 -0.11 36 1 0.06 0.03 0.17 0.48 -0.10 -0.10 0.66 -0.02 0.23 37 1 0.12 -0.05 -0.09 0.13 0.01 -0.03 0.24 0.00 0.07 38 1 0.02 0.17 -0.14 0.03 -0.01 0.04 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.02 0.02 0.02 0.05 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.02 0.03 0.01 0.02 41 1 -0.06 0.29 0.19 0.05 -0.03 0.01 0.07 0.01 0.02 42 1 0.08 0.00 -0.04 -0.17 -0.07 0.18 0.18 -0.05 0.03 43 1 0.01 -0.00 0.01 0.11 -0.08 -0.11 0.02 -0.10 -0.04 25 26 27 A A A Frequencies -- 381.7214 394.9378 404.3129 Red. masses -- 7.3855 3.7400 2.5986 Frc consts -- 0.6340 0.3437 0.2503 IR Inten -- 3.5139 38.9019 1.4539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.18 -0.08 0.12 -0.05 0.03 -0.08 0.05 3 9 -0.05 0.04 0.19 0.05 0.06 -0.02 0.02 -0.02 -0.00 4 8 -0.02 0.04 -0.03 -0.09 0.09 -0.11 -0.03 -0.09 0.07 5 1 -0.03 0.08 0.05 -0.13 0.16 0.21 -0.02 -0.09 -0.14 6 7 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.04 -0.01 0.03 0.02 -0.05 0.06 0.02 -0.03 0.05 8 7 -0.04 -0.02 0.01 0.03 -0.08 0.02 0.03 -0.05 0.02 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 10 7 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 11 6 -0.00 0.01 0.02 -0.02 0.03 0.02 -0.02 0.02 0.02 12 6 -0.02 -0.01 -0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.02 13 6 0.01 0.03 -0.00 -0.06 0.16 -0.03 -0.09 0.13 -0.04 14 6 0.02 0.02 0.00 -0.02 0.05 0.00 -0.04 -0.08 -0.00 15 6 0.09 0.03 -0.09 -0.03 -0.01 0.05 -0.02 -0.01 -0.00 16 6 -0.08 -0.00 0.04 0.06 -0.12 0.03 0.01 0.07 -0.06 17 6 -0.22 -0.05 0.10 0.07 -0.13 0.02 -0.02 0.08 -0.03 18 6 -0.25 -0.05 0.22 0.08 -0.14 0.06 -0.03 0.09 -0.02 19 6 0.27 -0.08 -0.23 0.02 -0.09 0.05 0.02 0.02 0.00 20 6 0.27 -0.00 -0.17 0.00 -0.02 0.08 0.01 -0.01 -0.01 21 6 0.07 0.00 0.02 -0.03 0.02 0.01 0.10 -0.04 0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 25 6 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.01 -0.00 27 6 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.01 0.02 28 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.01 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.06 -0.00 0.01 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.01 0.03 0.03 -0.06 0.09 0.05 -0.05 0.06 0.04 33 1 -0.02 -0.02 -0.02 0.05 -0.10 -0.12 0.05 -0.06 -0.07 34 1 -0.03 -0.01 0.08 0.16 -0.12 0.08 -0.02 0.07 -0.12 35 1 -0.44 0.01 0.46 0.06 -0.18 0.06 -0.02 0.14 0.01 36 1 0.12 -0.00 0.05 -0.05 0.02 0.04 0.25 -0.04 0.01 37 1 0.05 0.00 0.02 -0.02 -0.02 -0.01 0.09 0.01 0.01 38 1 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.08 -0.01 -0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.13 0.02 0.04 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.06 -0.01 -0.02 41 1 0.02 -0.00 0.00 -0.02 0.03 0.00 0.13 -0.00 0.03 42 1 -0.03 0.06 -0.08 -0.29 0.28 -0.35 -0.43 0.27 -0.33 43 1 0.05 0.10 0.03 0.09 0.49 0.18 0.11 0.51 0.16 28 29 30 A A A Frequencies -- 406.4545 442.4328 451.2857 Red. masses -- 2.9202 9.2818 6.2214 Frc consts -- 0.2842 1.0705 0.7465 IR Inten -- 0.0165 583.1178 34.7389 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.00 0.06 -0.08 2 9 0.01 -0.02 0.01 -0.19 -0.21 -0.17 0.05 0.06 0.05 3 9 0.00 -0.01 -0.00 0.24 0.11 0.18 -0.07 -0.02 -0.07 4 8 -0.01 -0.02 0.02 0.08 0.01 0.01 0.03 -0.04 -0.06 5 1 -0.00 -0.02 -0.04 0.09 -0.13 0.28 0.06 -0.09 -0.34 6 7 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.00 -0.01 0.01 0.03 0.01 -0.02 0.05 0.00 -0.04 8 7 0.01 -0.01 0.01 0.03 0.01 -0.00 0.03 0.01 -0.01 9 7 -0.01 0.00 -0.00 -0.01 -0.05 0.07 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 12 6 0.01 -0.01 -0.00 0.03 0.01 -0.00 0.04 0.01 -0.02 13 6 -0.02 0.03 -0.01 -0.02 -0.05 0.01 -0.02 -0.03 0.02 14 6 -0.01 -0.02 -0.00 -0.04 0.02 0.05 -0.05 -0.02 0.06 15 6 -0.00 -0.00 -0.00 -0.08 0.09 0.04 -0.04 -0.03 0.06 16 6 0.00 0.02 -0.02 -0.05 0.18 -0.12 0.06 -0.03 -0.01 17 6 -0.01 0.02 -0.01 -0.12 -0.03 -0.27 0.03 0.03 0.07 18 6 -0.01 0.02 -0.01 -0.02 0.00 -0.10 -0.04 0.01 0.05 19 6 0.00 0.01 -0.00 -0.01 -0.25 0.12 0.07 0.03 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.26 -0.04 -0.03 -0.05 21 6 0.03 -0.01 0.01 -0.02 0.02 0.06 -0.08 -0.02 0.10 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.01 0.01 0.15 23 6 0.01 0.00 -0.00 0.01 -0.08 0.01 0.08 -0.17 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.09 0.04 -0.06 -0.16 0.11 25 6 -0.01 -0.01 -0.00 -0.01 0.07 -0.02 -0.15 0.13 -0.02 26 6 0.19 0.01 0.05 0.01 0.06 -0.05 0.01 0.11 -0.06 27 6 -0.19 -0.02 -0.05 0.01 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 -0.00 0.03 0.03 0.06 0.10 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.09 -0.00 -0.02 0.18 0.01 31 6 -0.01 0.00 -0.00 -0.01 -0.06 0.01 -0.11 -0.15 -0.04 32 1 -0.01 0.02 0.01 -0.02 -0.02 -0.03 -0.04 -0.02 -0.05 33 1 0.01 -0.02 -0.02 0.04 0.01 0.01 0.07 0.01 -0.02 34 1 -0.01 0.02 -0.03 -0.01 0.17 0.02 0.09 -0.03 -0.12 35 1 -0.01 0.04 0.00 0.06 0.29 0.02 -0.10 -0.04 0.07 36 1 0.08 -0.01 0.01 -0.02 0.02 0.07 -0.11 -0.01 0.05 37 1 0.00 0.01 0.00 0.04 -0.12 -0.05 0.18 -0.27 -0.12 38 1 0.45 0.04 0.12 0.03 0.07 -0.10 0.12 0.14 -0.17 39 1 -0.40 -0.03 -0.10 0.03 -0.03 -0.06 0.20 -0.02 -0.03 40 1 0.44 0.04 0.11 -0.01 0.03 0.08 0.14 0.09 0.23 41 1 -0.40 -0.04 -0.11 -0.01 0.11 0.02 0.05 0.23 0.06 42 1 -0.10 0.07 -0.08 0.13 -0.11 0.13 0.02 -0.05 0.08 43 1 0.03 0.13 0.04 -0.13 -0.20 -0.04 -0.05 -0.09 -0.01 31 32 33 A A A Frequencies -- 461.8844 485.3702 507.9688 Red. masses -- 5.5493 5.3999 1.2210 Frc consts -- 0.6975 0.7495 0.1856 IR Inten -- 0.7811 12.1687 53.3085 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 0.01 0.03 3 9 -0.03 -0.03 -0.03 -0.04 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.01 0.03 -0.11 0.14 0.14 -0.04 -0.09 0.97 6 7 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 -0.04 -0.00 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 9 7 -0.10 -0.05 0.05 -0.02 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 0.00 0.00 -0.04 -0.00 0.01 0.03 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.00 0.00 0.00 0.06 0.05 0.01 -0.02 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.07 -0.01 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.17 0.01 0.11 0.02 0.01 -0.00 17 6 0.00 0.04 0.00 -0.00 0.03 -0.01 0.05 0.02 -0.02 18 6 -0.05 0.04 0.00 0.09 0.03 -0.10 -0.03 0.02 -0.00 19 6 0.04 -0.00 -0.07 -0.22 -0.03 0.22 -0.01 0.00 -0.03 20 6 -0.03 -0.02 -0.01 0.19 -0.07 -0.15 -0.00 0.01 -0.02 21 6 0.07 -0.02 0.08 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.08 0.01 0.05 0.02 -0.00 -0.00 -0.03 26 6 0.02 0.05 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.01 30 6 0.01 0.08 0.01 -0.00 0.06 0.01 -0.00 -0.01 -0.02 31 6 0.28 -0.03 0.07 0.02 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 33 1 0.01 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.10 -0.49 0.01 0.27 -0.02 0.01 0.12 35 1 -0.10 0.04 0.05 0.19 0.05 -0.19 -0.11 0.00 0.06 36 1 0.19 -0.02 0.08 -0.05 0.01 -0.02 0.00 0.01 -0.03 37 1 -0.21 -0.12 -0.13 0.00 -0.12 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.04 -0.11 0.00 0.04 -0.05 0.00 0.01 -0.02 39 1 -0.41 -0.05 -0.14 -0.02 -0.00 -0.01 0.02 -0.01 -0.03 40 1 -0.44 -0.01 -0.04 -0.04 0.03 0.06 0.02 -0.01 -0.02 41 1 -0.17 0.08 -0.03 -0.02 0.07 0.01 0.00 0.00 -0.01 42 1 -0.05 0.02 -0.02 -0.08 0.12 -0.13 -0.05 -0.00 -0.00 43 1 0.05 0.05 0.01 0.20 0.21 0.04 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 533.7978 545.2751 558.5701 Red. masses -- 5.9319 6.3751 6.4014 Frc consts -- 0.9959 1.1168 1.1767 IR Inten -- 1037.4830 52.9195 0.4198 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.03 -0.03 0.12 0.12 -0.07 -0.04 -0.02 2 9 -0.06 0.01 -0.06 -0.02 0.00 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.03 0.10 0.03 -0.00 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.09 0.07 0.01 -0.02 0.02 0.06 0.05 -0.03 5 1 0.12 -0.32 0.07 0.06 -0.07 -0.53 0.10 -0.14 -0.07 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 7 7 0.03 0.01 -0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 8 7 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 -0.02 -0.01 0.02 -0.01 -0.04 0.04 -0.15 0.01 -0.04 10 7 0.01 -0.03 -0.08 -0.07 0.11 0.22 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 -0.00 13 6 -0.14 -0.03 -0.02 -0.04 -0.01 -0.00 -0.14 -0.03 -0.01 14 6 -0.12 -0.03 -0.07 -0.04 -0.01 -0.02 -0.13 0.06 -0.03 15 6 -0.01 0.16 -0.11 0.01 0.04 -0.04 -0.05 -0.06 -0.02 16 6 0.03 -0.07 0.06 0.00 -0.03 0.02 -0.03 -0.04 -0.03 17 6 0.04 -0.15 0.02 -0.00 -0.05 0.02 0.05 0.02 -0.02 18 6 0.06 -0.15 0.05 0.03 -0.05 0.01 0.03 0.02 0.05 19 6 -0.13 0.31 -0.02 -0.05 0.09 0.01 0.02 -0.05 0.08 20 6 0.01 0.22 -0.12 0.02 0.06 -0.04 0.09 -0.07 -0.03 21 6 0.06 -0.06 -0.01 0.01 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.02 0.03 0.37 0.03 0.10 23 6 0.01 0.00 -0.04 -0.02 -0.12 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.00 0.03 0.08 0.06 -0.06 -0.19 -0.03 -0.00 -0.02 26 6 -0.00 -0.00 0.07 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.05 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.00 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.02 -0.03 29 6 -0.03 0.05 0.03 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.00 0.05 0.05 0.06 -0.10 -0.14 0.10 0.00 0.02 31 6 0.05 -0.03 -0.06 -0.04 -0.01 0.24 0.26 0.07 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.06 0.01 0.02 0.03 -0.00 -0.00 0.08 0.00 0.00 34 1 0.11 -0.08 0.30 0.03 -0.03 0.02 -0.16 -0.04 0.01 35 1 0.05 -0.36 -0.10 0.05 -0.12 -0.06 -0.01 0.06 0.12 36 1 0.29 -0.07 0.02 0.12 -0.02 0.03 -0.23 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.15 0.02 0.23 0.03 0.09 38 1 -0.00 0.00 0.04 0.05 0.01 -0.12 0.28 0.02 0.06 39 1 -0.06 0.03 0.08 0.07 -0.07 -0.30 0.00 -0.02 -0.00 40 1 -0.06 0.04 0.08 0.06 -0.07 -0.28 0.02 -0.02 0.01 41 1 -0.01 0.03 0.03 0.04 -0.05 -0.11 0.27 0.03 0.07 42 1 -0.14 -0.05 0.04 -0.03 -0.01 0.02 0.02 -0.10 0.12 43 1 -0.21 -0.07 -0.00 -0.07 -0.02 0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 567.7917 569.9480 583.2364 Red. masses -- 4.0078 6.2131 3.7573 Frc consts -- 0.7613 1.1891 0.7530 IR Inten -- 61.5089 7.5687 70.4457 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.01 0.06 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.05 -0.00 0.00 -0.03 -0.03 0.02 0.00 3 9 -0.04 0.02 0.00 0.03 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.03 -0.03 0.01 -0.02 -0.01 0.01 5 1 0.10 -0.11 -0.30 -0.06 0.06 0.11 -0.03 0.06 -0.11 6 7 -0.02 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 7 7 0.05 -0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.04 0.02 0.01 -0.01 -0.05 0.02 0.12 0.01 0.02 10 7 0.03 -0.04 0.04 -0.03 -0.11 0.06 -0.08 -0.00 -0.03 11 6 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 12 6 0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 -0.11 -0.02 0.00 0.07 0.02 0.01 0.06 0.01 0.01 14 6 -0.09 0.05 0.02 0.06 -0.04 0.01 0.05 -0.02 0.04 15 6 -0.07 -0.02 0.04 0.05 0.03 -0.02 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.04 0.01 0.00 -0.01 0.04 0.05 17 6 0.20 0.01 -0.15 -0.10 -0.01 0.08 0.11 -0.01 -0.09 18 6 -0.02 0.01 0.05 -0.00 -0.01 -0.04 -0.05 -0.01 -0.02 19 6 -0.02 -0.04 0.06 -0.01 0.03 -0.04 -0.03 -0.02 -0.04 20 6 0.14 -0.05 -0.10 -0.07 0.04 0.04 0.01 0.02 -0.03 21 6 0.05 0.04 0.07 -0.03 -0.04 -0.02 -0.02 -0.04 -0.00 22 6 -0.14 0.00 -0.02 0.03 -0.02 0.03 -0.17 -0.02 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.06 0.02 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.02 -0.05 0.01 0.02 0.01 0.00 25 6 0.04 0.03 -0.02 -0.02 0.11 -0.06 -0.17 -0.02 -0.04 26 6 -0.03 0.03 -0.03 0.02 0.11 -0.03 0.04 -0.01 0.01 27 6 0.02 -0.06 0.03 -0.02 -0.18 0.09 -0.01 0.01 -0.01 28 6 0.06 -0.04 0.04 -0.04 -0.15 0.05 -0.21 -0.01 -0.06 29 6 0.03 -0.08 0.01 -0.00 -0.22 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.03 0.03 0.09 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.16 -0.07 0.06 0.44 -0.13 0.23 0.00 0.06 32 1 -0.04 -0.00 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 33 1 0.09 -0.00 -0.00 -0.05 -0.00 -0.00 -0.02 -0.00 -0.01 34 1 -0.34 -0.01 0.15 0.19 0.01 -0.06 -0.11 0.04 0.12 35 1 -0.29 0.01 0.32 0.14 -0.03 -0.19 -0.23 -0.05 0.14 36 1 0.29 0.03 0.17 -0.14 -0.04 -0.06 0.10 -0.05 0.04 37 1 -0.05 0.03 0.01 0.02 -0.10 -0.04 -0.05 0.03 -0.00 38 1 -0.12 0.03 -0.10 0.13 0.15 -0.19 0.41 0.03 0.12 39 1 -0.03 -0.12 -0.03 0.07 -0.32 -0.01 0.34 0.05 0.09 40 1 -0.06 -0.10 0.03 0.01 -0.24 0.20 0.32 0.04 0.07 41 1 -0.14 0.05 -0.02 0.05 0.24 0.06 0.41 0.02 0.10 42 1 0.02 -0.08 0.10 -0.02 0.05 -0.06 0.01 0.03 -0.03 43 1 -0.24 -0.15 -0.01 0.17 0.10 0.01 0.13 0.07 0.01 40 41 42 A A A Frequencies -- 595.7757 604.8750 636.0680 Red. masses -- 4.0899 6.7153 8.2310 Frc consts -- 0.8553 1.4476 1.9620 IR Inten -- 159.7321 23.4409 1239.2845 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 -0.02 0.11 0.07 0.01 -0.14 -0.06 2 9 -0.04 0.05 0.00 -0.05 -0.11 -0.01 -0.11 -0.16 -0.12 3 9 0.02 -0.06 0.05 -0.04 0.06 -0.05 -0.05 0.03 -0.07 4 8 -0.06 -0.05 0.01 -0.03 0.03 0.05 -0.04 -0.04 -0.06 5 1 -0.06 0.11 -0.34 -0.05 0.14 -0.00 -0.09 0.10 0.27 6 7 0.02 0.00 0.00 0.03 0.01 0.05 0.03 -0.01 -0.03 7 7 -0.02 -0.00 -0.00 -0.08 0.01 0.04 -0.03 -0.01 -0.03 8 7 0.00 -0.00 0.00 0.04 -0.01 -0.01 0.02 0.00 0.01 9 7 -0.08 0.01 -0.04 0.01 -0.16 -0.05 -0.06 0.17 0.14 10 7 0.02 0.00 0.01 0.01 -0.01 -0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 0.02 0.01 0.05 0.01 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 -0.08 -0.01 0.03 -0.03 0.01 -0.03 13 6 0.11 0.02 0.01 0.11 0.00 -0.08 0.16 0.02 0.10 14 6 0.09 -0.05 0.05 0.09 0.01 -0.16 0.07 -0.05 0.13 15 6 -0.00 0.07 0.12 -0.11 -0.06 -0.03 -0.02 -0.06 0.03 16 6 -0.01 0.09 0.11 -0.13 -0.09 -0.05 -0.05 -0.06 -0.05 17 6 0.18 -0.02 -0.14 0.14 -0.02 -0.17 -0.01 -0.03 -0.10 18 6 -0.11 -0.05 -0.05 0.08 0.05 0.20 0.11 0.07 0.18 19 6 -0.07 -0.03 -0.10 0.17 0.18 0.04 0.10 0.34 0.08 20 6 0.00 0.07 -0.05 -0.06 -0.01 0.07 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.02 0.05 0.03 -0.18 -0.07 -0.04 0.16 22 6 0.22 -0.05 0.08 0.05 -0.01 -0.12 -0.01 0.07 0.19 23 6 0.03 0.02 0.01 -0.01 -0.12 0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.01 -0.01 -0.10 0.02 0.01 0.09 0.02 25 6 0.06 -0.00 0.02 -0.00 0.03 0.02 0.00 -0.02 -0.01 26 6 0.00 -0.01 0.00 -0.01 0.05 0.06 0.03 -0.08 -0.11 27 6 -0.01 0.00 -0.01 -0.02 -0.01 0.07 0.04 -0.00 -0.13 28 6 0.07 0.01 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 30 6 -0.01 -0.01 0.00 -0.00 0.04 0.00 -0.00 -0.03 0.02 31 6 -0.06 -0.01 -0.01 0.01 -0.04 -0.03 -0.02 0.10 0.03 32 1 0.01 0.00 0.00 0.04 0.01 0.05 0.01 -0.00 -0.03 33 1 -0.06 -0.00 -0.01 -0.18 0.01 0.04 -0.08 -0.00 -0.06 34 1 -0.13 0.09 0.22 -0.29 -0.09 0.03 -0.14 -0.07 0.02 35 1 -0.38 -0.14 0.16 -0.15 0.10 0.47 0.11 0.11 0.21 36 1 -0.40 -0.07 -0.11 0.07 0.03 -0.17 -0.20 -0.02 0.05 37 1 0.01 0.02 0.00 0.03 -0.20 -0.04 -0.04 0.15 -0.02 38 1 -0.14 -0.02 -0.03 -0.03 0.05 0.03 0.04 -0.08 -0.09 39 1 -0.15 -0.00 -0.04 -0.04 0.00 0.08 0.05 -0.03 -0.15 40 1 -0.13 -0.01 -0.05 -0.03 -0.00 0.07 0.02 0.02 -0.05 41 1 -0.13 -0.03 -0.03 -0.02 0.05 0.01 0.01 -0.04 0.01 42 1 -0.01 0.07 -0.07 0.11 0.01 -0.09 0.04 0.08 -0.00 43 1 0.23 0.13 0.02 0.08 0.00 -0.05 0.32 0.13 0.07 43 44 45 A A A Frequencies -- 657.2222 670.5494 675.3020 Red. masses -- 7.5610 4.3757 4.1136 Frc consts -- 1.9242 1.1592 1.1053 IR Inten -- 16.4811 103.2677 17.6995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.08 0.01 0.00 -0.08 0.01 -0.00 -0.08 0.02 2 9 0.01 0.01 0.02 0.03 0.04 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.03 0.00 0.03 0.02 -0.00 0.02 4 8 0.01 0.03 0.02 0.01 -0.03 -0.00 -0.00 -0.05 -0.01 5 1 0.01 0.01 0.03 0.03 -0.12 -0.08 0.00 -0.03 -0.19 6 7 -0.00 0.00 0.00 0.15 -0.01 -0.01 -0.02 0.01 0.03 7 7 0.00 0.00 0.01 -0.16 0.00 -0.05 0.01 0.01 0.02 8 7 -0.00 -0.00 -0.00 0.29 -0.00 0.05 -0.03 -0.00 -0.02 9 7 0.03 -0.09 -0.02 0.03 0.03 0.07 -0.19 0.01 0.01 10 7 0.00 -0.06 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.03 12 6 0.00 -0.00 0.00 -0.21 0.02 -0.05 0.02 -0.00 0.03 13 6 -0.02 0.00 -0.02 -0.02 -0.00 0.04 -0.02 -0.03 -0.07 14 6 -0.01 0.02 -0.03 -0.05 -0.01 -0.05 0.02 -0.03 -0.04 15 6 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.02 0.00 -0.01 16 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 17 6 -0.00 0.01 0.01 0.03 0.00 0.00 0.02 -0.01 -0.01 18 6 -0.00 -0.00 -0.01 -0.04 -0.02 -0.02 -0.02 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.00 -0.06 -0.04 -0.00 -0.01 -0.03 20 6 0.01 -0.01 0.01 -0.04 0.02 0.04 -0.03 0.02 0.02 21 6 0.01 -0.05 -0.02 0.01 0.11 -0.03 0.06 0.15 -0.05 22 6 -0.00 -0.08 -0.04 -0.04 0.13 -0.00 0.07 0.17 0.00 23 6 0.00 -0.06 0.02 0.01 -0.03 0.00 -0.04 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.08 -0.02 -0.01 0.29 -0.03 0.09 25 6 0.00 -0.07 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.08 -0.27 -0.18 0.03 -0.01 -0.02 -0.08 -0.02 -0.05 27 6 0.07 0.03 -0.29 -0.01 -0.00 -0.03 0.07 0.01 -0.02 28 6 0.01 0.07 -0.02 0.02 0.00 0.01 -0.08 -0.01 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.01 0.01 0.05 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.01 0.02 -0.08 0.00 0.01 31 6 0.00 0.26 -0.11 -0.00 0.02 -0.00 0.01 0.03 -0.01 32 1 0.00 0.00 0.01 -0.07 -0.00 -0.04 0.02 -0.00 0.02 33 1 0.02 -0.00 0.01 -0.73 0.03 -0.12 0.07 0.01 0.06 34 1 0.00 -0.00 -0.01 -0.05 0.00 0.04 -0.02 0.00 0.01 35 1 0.00 0.01 -0.01 -0.06 -0.05 -0.02 -0.05 -0.05 -0.00 36 1 0.01 -0.06 0.07 0.19 0.11 -0.09 -0.05 0.18 -0.24 37 1 0.06 -0.12 -0.06 0.14 -0.01 0.06 -0.59 -0.06 -0.14 38 1 0.04 -0.29 -0.11 -0.02 -0.01 -0.03 0.10 -0.00 -0.01 39 1 0.03 0.08 -0.26 -0.07 -0.02 -0.05 0.31 0.02 0.04 40 1 -0.09 0.24 0.16 -0.08 0.00 -0.01 0.27 0.05 0.11 41 1 -0.08 -0.12 0.31 -0.03 0.01 0.01 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.08 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.15 0.02 0.02 -0.06 46 47 48 A A A Frequencies -- 678.9771 698.1569 703.1438 Red. masses -- 4.7760 3.7801 5.8223 Frc consts -- 1.2973 1.0856 1.6960 IR Inten -- 31.8900 29.0736 35.7311 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.02 0.00 0.00 -0.00 -0.01 -0.04 0.04 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.03 4 8 0.01 0.05 0.02 0.00 0.01 0.00 -0.01 -0.05 -0.02 5 1 0.01 -0.00 0.11 0.01 -0.01 0.00 -0.04 0.03 0.03 6 7 0.11 -0.01 -0.02 -0.25 0.00 -0.04 -0.01 0.01 0.04 7 7 -0.07 -0.01 -0.03 -0.25 -0.00 -0.03 -0.01 0.01 0.03 8 7 0.16 -0.00 0.04 0.11 -0.00 0.03 0.00 -0.01 -0.03 9 7 -0.11 -0.04 -0.10 -0.01 0.00 -0.00 0.06 -0.02 0.02 10 7 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.02 -0.01 -0.03 0.27 -0.01 0.02 0.01 0.01 0.04 12 6 -0.12 0.01 -0.04 0.10 -0.00 -0.01 -0.01 -0.01 0.03 13 6 -0.03 0.01 0.05 -0.00 0.01 0.02 0.08 -0.02 -0.09 14 6 -0.05 0.04 0.02 -0.02 0.00 -0.00 0.07 -0.04 -0.01 15 6 -0.10 0.00 0.08 -0.01 0.00 0.00 -0.24 0.01 0.29 16 6 0.04 -0.01 -0.04 0.00 -0.00 -0.00 0.09 0.03 -0.03 17 6 -0.06 0.00 0.04 -0.00 0.00 0.00 -0.10 -0.01 0.07 18 6 0.05 0.01 -0.01 0.00 -0.00 -0.00 0.08 0.01 -0.08 19 6 -0.04 0.02 0.07 -0.00 -0.01 0.00 -0.12 0.05 0.09 20 6 0.12 -0.03 -0.10 0.01 -0.00 -0.01 0.24 -0.03 -0.23 21 6 0.02 -0.15 0.08 0.00 -0.01 0.01 -0.01 0.13 -0.10 22 6 0.06 -0.19 0.02 0.00 -0.01 0.01 -0.02 0.13 -0.06 23 6 -0.03 0.05 -0.01 -0.00 0.01 -0.00 0.02 -0.06 0.01 24 6 0.20 0.04 0.04 0.01 0.00 0.00 -0.07 -0.04 -0.03 25 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 26 6 -0.07 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 -0.00 0.00 -0.02 0.01 -0.00 28 6 -0.06 -0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.00 0.01 29 6 0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.11 0.00 -0.04 0.82 -0.02 0.09 0.03 -0.00 0.03 33 1 -0.43 0.01 -0.10 0.28 -0.02 -0.00 -0.01 0.01 0.06 34 1 0.15 -0.01 -0.10 0.01 -0.00 -0.01 0.54 0.03 -0.30 35 1 0.10 0.03 -0.04 0.00 -0.00 -0.00 0.02 0.01 -0.02 36 1 -0.18 -0.17 0.21 0.01 -0.01 0.03 -0.08 0.15 -0.27 37 1 -0.38 0.03 -0.13 -0.02 0.01 -0.00 0.11 -0.06 0.03 38 1 0.05 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 39 1 0.21 0.03 0.09 0.01 0.00 0.00 -0.09 -0.00 -0.02 40 1 0.22 0.01 0.04 0.01 0.00 0.00 -0.09 0.00 0.01 41 1 0.05 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.03 42 1 0.04 -0.02 0.12 -0.01 0.01 0.06 0.05 -0.00 -0.12 43 1 -0.15 -0.05 0.09 -0.04 0.00 0.04 0.13 0.02 -0.09 49 50 51 A A A Frequencies -- 747.5838 749.3806 775.5841 Red. masses -- 5.2693 3.6486 6.5651 Frc consts -- 1.7351 1.2072 2.3268 IR Inten -- 97.4336 20.5220 27.1697 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.01 2 9 -0.05 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 -0.05 -0.10 3 9 -0.05 -0.05 -0.04 -0.02 -0.02 -0.02 -0.17 -0.15 -0.16 4 8 -0.00 -0.06 -0.06 0.00 -0.02 -0.03 0.02 0.03 0.02 5 1 0.01 -0.10 -0.07 0.01 -0.05 -0.04 0.05 -0.07 -0.07 6 7 0.00 -0.03 -0.10 0.00 -0.01 -0.04 -0.01 0.01 0.07 7 7 0.02 -0.03 -0.07 0.01 -0.01 -0.03 -0.03 0.04 0.03 8 7 -0.04 0.02 0.08 -0.01 0.01 0.03 0.09 -0.01 -0.05 9 7 0.04 -0.08 -0.10 -0.02 -0.04 -0.06 0.01 0.01 0.03 10 7 0.00 -0.02 -0.06 0.03 -0.01 -0.02 -0.01 0.01 0.02 11 6 0.01 -0.03 -0.09 0.00 -0.01 -0.04 -0.00 0.02 0.06 12 6 0.02 0.04 -0.07 0.01 0.02 -0.03 -0.01 -0.03 0.05 13 6 -0.05 0.02 0.27 -0.04 0.01 0.12 -0.14 -0.07 -0.23 14 6 -0.02 -0.04 0.13 -0.01 -0.02 0.06 -0.02 0.02 -0.05 15 6 0.09 0.01 0.06 0.05 0.01 0.02 0.20 0.12 0.06 16 6 0.04 0.08 0.06 0.02 0.04 0.03 0.11 0.29 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 18 6 0.03 0.01 0.03 0.01 0.00 0.02 0.10 -0.03 0.11 19 6 0.02 0.04 0.01 0.01 0.02 0.01 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.01 0.06 21 6 -0.01 0.19 -0.00 0.02 0.08 0.01 -0.00 -0.02 -0.00 22 6 0.06 0.02 -0.10 0.00 -0.00 -0.05 -0.02 -0.01 0.01 23 6 -0.04 -0.05 -0.00 0.05 -0.01 0.02 0.00 0.01 0.01 24 6 -0.03 -0.03 -0.08 0.11 -0.01 -0.00 -0.02 0.01 0.02 25 6 0.16 -0.00 -0.00 -0.22 -0.03 -0.07 0.00 0.01 0.02 26 6 -0.07 0.04 0.01 0.08 0.03 0.04 0.00 -0.03 -0.01 27 6 0.06 0.05 0.05 -0.12 0.01 -0.01 0.01 -0.02 -0.01 28 6 -0.15 -0.00 -0.02 0.22 0.02 0.07 -0.00 -0.01 -0.01 29 6 0.06 -0.00 0.07 -0.12 -0.01 -0.01 0.01 0.01 -0.02 30 6 -0.08 -0.04 0.04 0.10 -0.00 0.05 0.00 0.02 -0.02 31 6 0.05 -0.01 -0.03 -0.06 -0.01 -0.03 -0.00 0.01 0.02 32 1 -0.01 -0.00 -0.08 -0.00 -0.00 -0.03 0.01 -0.02 0.04 33 1 0.08 -0.01 -0.14 0.02 -0.00 -0.06 -0.17 0.02 0.10 34 1 0.09 0.08 0.09 0.02 0.04 0.06 0.24 0.28 0.37 35 1 0.03 0.04 0.05 0.02 0.02 0.02 0.15 0.13 0.18 36 1 0.16 0.19 -0.01 0.02 0.08 0.00 -0.15 -0.02 0.03 37 1 0.31 -0.06 0.07 -0.51 -0.02 -0.13 0.01 0.01 0.01 38 1 -0.29 0.01 0.03 0.40 0.05 0.14 -0.01 -0.03 -0.04 39 1 0.13 0.05 0.06 -0.20 0.00 -0.03 -0.00 -0.01 0.00 40 1 0.15 0.01 0.07 -0.23 -0.02 -0.05 -0.00 0.01 -0.00 41 1 -0.25 -0.01 0.04 0.36 0.04 0.13 -0.01 -0.01 -0.05 42 1 -0.18 0.06 0.25 -0.10 0.02 0.11 -0.13 -0.08 -0.20 43 1 0.04 0.11 0.29 -0.00 0.05 0.13 -0.17 -0.04 -0.18 52 53 54 A A A Frequencies -- 791.3570 816.9499 821.9635 Red. masses -- 6.8886 2.3068 1.9864 Frc consts -- 2.5417 0.9071 0.7907 IR Inten -- 16.4121 146.9501 158.1269 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.01 0.01 2 9 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 3 9 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 0.02 0.02 0.02 4 8 0.00 0.04 0.02 -0.00 0.04 0.04 -0.00 -0.03 -0.04 5 1 0.01 0.03 -0.01 -0.00 0.05 0.04 0.00 -0.05 -0.05 6 7 -0.00 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 7 7 -0.01 0.01 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 8 7 0.03 -0.01 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.03 9 7 -0.02 0.16 0.04 -0.05 0.05 0.03 -0.00 -0.05 -0.04 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.01 0.02 12 6 -0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 13 6 0.00 -0.01 -0.09 0.02 0.05 0.10 -0.00 -0.04 -0.09 14 6 -0.01 0.01 -0.01 -0.00 0.01 -0.08 -0.00 -0.01 0.07 15 6 0.00 0.01 -0.02 -0.03 0.04 -0.01 0.02 -0.04 0.02 16 6 0.00 0.00 -0.01 -0.03 0.04 0.03 0.03 -0.03 -0.02 17 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 18 6 0.00 -0.00 0.02 0.04 -0.01 0.01 -0.03 0.01 -0.01 19 6 0.01 -0.01 0.00 0.01 -0.05 0.02 -0.01 0.04 -0.02 20 6 0.00 0.01 0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.01 -0.11 -0.10 -0.02 0.10 0.07 22 6 -0.03 0.03 0.10 0.04 0.05 0.03 0.02 -0.04 -0.01 23 6 0.00 -0.10 -0.04 -0.13 -0.03 -0.04 -0.14 0.03 -0.03 24 6 0.05 -0.05 -0.13 0.09 -0.02 0.04 0.08 0.02 0.02 25 6 0.05 -0.07 -0.19 -0.03 -0.00 -0.00 -0.03 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 27 6 -0.02 0.24 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 28 6 -0.03 0.04 0.11 0.05 0.00 0.01 0.04 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 30 6 -0.03 -0.21 0.20 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 32 1 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 33 1 -0.05 0.00 0.04 0.12 -0.02 -0.05 -0.11 0.02 0.05 34 1 -0.08 0.00 0.06 0.32 0.04 -0.13 -0.27 -0.03 0.12 35 1 0.04 0.00 -0.02 -0.05 0.02 0.12 0.04 -0.02 -0.10 36 1 -0.09 -0.12 0.04 0.31 -0.11 -0.11 -0.13 0.09 0.12 37 1 0.03 -0.01 0.08 0.68 -0.02 0.18 0.78 0.04 0.20 38 1 -0.10 0.27 0.27 0.15 0.01 0.02 0.12 0.01 0.05 39 1 0.01 0.10 -0.13 0.06 -0.01 0.01 0.05 0.01 0.01 40 1 0.02 -0.17 -0.02 0.09 0.02 0.04 0.11 0.01 0.02 41 1 -0.10 0.06 0.42 0.18 0.02 0.03 0.19 0.01 0.05 42 1 0.06 -0.02 -0.08 0.08 0.03 0.14 -0.05 -0.02 -0.13 43 1 -0.03 -0.04 -0.10 -0.07 -0.03 0.10 0.07 0.02 -0.09 55 56 57 A A A Frequencies -- 847.1423 855.4921 869.7081 Red. masses -- 1.5639 1.3453 1.8024 Frc consts -- 0.6613 0.5801 0.8032 IR Inten -- 48.3927 11.0194 698.6476 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.03 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 -0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.08 -0.03 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 7 7 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.03 -0.00 0.01 13 6 -0.03 -0.03 -0.03 0.01 0.00 -0.00 0.04 0.00 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 15 6 0.04 -0.01 -0.05 -0.00 0.00 -0.00 -0.02 0.04 -0.05 16 6 -0.13 -0.03 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.04 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.05 18 6 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.15 -0.01 -0.08 19 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 21 6 -0.00 0.04 0.05 -0.01 0.00 -0.00 -0.03 0.04 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 23 6 -0.01 0.03 0.02 0.01 0.00 0.01 -0.01 0.04 0.07 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.03 25 6 0.00 -0.00 -0.00 0.06 0.01 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.01 -0.02 0.01 0.02 -0.02 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.03 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 33 1 -0.09 0.01 0.02 -0.00 -0.00 0.00 -0.17 0.01 -0.00 34 1 0.78 -0.03 -0.54 -0.01 0.00 0.01 -0.11 -0.00 0.07 35 1 -0.09 0.03 0.08 -0.01 -0.00 0.02 -0.59 -0.01 0.66 36 1 -0.08 0.04 0.09 0.02 0.00 0.01 0.21 0.03 0.11 37 1 0.02 0.04 0.03 0.00 0.01 0.03 -0.08 0.07 0.10 38 1 0.00 0.01 0.01 0.63 0.06 0.16 -0.03 0.01 0.00 39 1 0.01 0.00 -0.01 0.60 0.06 0.15 -0.02 -0.00 -0.04 40 1 0.01 -0.01 -0.01 -0.26 -0.03 -0.07 0.05 -0.02 -0.01 41 1 0.00 -0.01 0.01 -0.26 -0.02 -0.06 0.04 -0.02 0.02 42 1 -0.07 -0.02 -0.05 0.01 0.00 -0.01 0.04 0.01 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.08 0.03 -0.01 58 59 60 A A A Frequencies -- 871.6430 877.9510 883.2568 Red. masses -- 1.5015 1.6208 2.7043 Frc consts -- 0.6721 0.7361 1.2430 IR Inten -- 39.7510 30.4371 321.1928 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 4 8 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.03 -0.11 -0.01 5 1 0.00 -0.05 -0.00 -0.00 -0.01 0.01 -0.01 -0.23 0.01 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 9 7 0.00 -0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.05 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.18 -0.00 -0.02 0.01 -0.00 0.00 0.03 -0.02 0.01 13 6 0.02 0.00 -0.02 0.01 0.01 0.00 0.16 0.07 -0.01 14 6 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.10 0.04 0.01 15 6 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.08 0.08 -0.07 16 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.03 17 6 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.06 0.12 19 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.06 0.02 20 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.05 0.04 0.00 21 6 -0.00 0.03 0.02 -0.00 0.00 -0.00 -0.06 0.07 0.01 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.02 0.00 23 6 -0.00 0.02 0.02 0.04 -0.00 0.02 -0.02 0.05 0.07 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.01 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.00 0.00 26 6 0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.03 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.03 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.12 -0.01 0.01 -0.00 0.00 0.00 -0.03 0.02 0.01 33 1 0.96 -0.06 0.07 -0.03 0.00 -0.00 -0.14 -0.01 -0.01 34 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.08 0.05 0.01 35 1 -0.04 -0.00 0.06 0.06 0.00 -0.06 0.53 -0.01 -0.40 36 1 -0.00 0.02 0.05 0.01 0.00 0.00 0.37 0.05 0.17 37 1 -0.01 0.03 0.03 -0.15 0.00 -0.03 -0.10 0.08 0.09 38 1 -0.01 0.01 0.00 0.14 0.01 0.03 -0.05 0.01 -0.00 39 1 -0.00 0.00 -0.01 0.16 0.01 0.04 -0.05 -0.00 -0.05 40 1 0.02 -0.01 -0.01 0.70 0.06 0.18 -0.07 -0.04 -0.05 41 1 0.02 -0.01 0.01 0.56 0.05 0.14 -0.06 -0.03 -0.01 42 1 0.02 0.00 -0.03 0.02 0.00 0.00 0.32 0.04 -0.03 43 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.07 61 62 63 A A A Frequencies -- 909.0865 912.6062 917.2001 Red. masses -- 1.3977 2.6476 2.7423 Frc consts -- 0.6806 1.2992 1.3592 IR Inten -- 12.3163 270.7342 18.2066 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.02 0.01 0.07 0.01 -0.00 -0.04 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.11 0.01 5 1 0.00 -0.01 0.00 0.03 -0.15 0.03 0.04 0.06 0.02 6 7 0.03 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.00 0.01 7 7 0.03 0.00 0.01 -0.01 0.02 0.00 0.00 0.03 -0.01 8 7 0.01 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.07 -0.04 -0.02 -0.09 0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 0.01 -0.02 0.03 0.01 0.01 0.00 0.00 0.00 12 6 0.02 -0.00 -0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 13 6 0.01 0.01 -0.00 0.07 0.00 -0.06 -0.04 -0.07 -0.01 14 6 -0.01 0.00 0.01 -0.09 0.01 0.07 0.02 -0.05 0.01 15 6 0.00 -0.00 0.00 0.04 -0.03 0.01 0.05 -0.06 0.08 16 6 0.00 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.03 0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.06 0.05 -0.02 19 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.04 -0.02 21 6 -0.01 -0.00 -0.00 -0.15 -0.01 0.02 -0.13 -0.02 -0.11 22 6 0.01 0.00 0.00 0.05 -0.00 0.02 0.05 0.00 0.01 23 6 0.00 -0.00 -0.01 0.05 -0.08 -0.13 -0.01 0.09 0.09 24 6 0.00 -0.00 -0.01 0.04 -0.02 -0.12 -0.03 0.02 0.10 25 6 0.00 -0.00 -0.00 0.02 -0.02 -0.04 -0.01 0.02 0.04 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 0.04 -0.02 27 6 -0.00 -0.00 0.00 -0.01 -0.06 0.07 0.02 0.05 -0.06 28 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 29 6 -0.00 0.01 0.00 -0.01 0.09 0.01 0.01 -0.08 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.06 -0.01 0.00 -0.05 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.96 -0.03 0.11 -0.13 -0.01 -0.02 -0.03 -0.03 -0.02 33 1 -0.13 0.01 -0.01 0.04 -0.02 0.03 0.01 0.01 0.02 34 1 0.01 -0.00 -0.00 0.09 -0.01 -0.03 -0.03 -0.03 0.04 35 1 -0.01 0.00 0.01 -0.12 0.01 0.07 0.07 0.03 -0.17 36 1 0.08 -0.00 0.02 0.73 -0.05 0.27 0.82 -0.03 -0.03 37 1 -0.01 -0.01 -0.02 -0.07 -0.15 -0.26 -0.16 0.12 0.10 38 1 0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.01 0.04 -0.00 39 1 -0.00 -0.00 0.01 -0.03 -0.01 0.12 -0.01 0.01 -0.11 40 1 -0.00 0.00 0.00 -0.02 0.08 0.08 0.02 -0.07 -0.07 41 1 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 -0.05 0.01 42 1 0.02 0.00 -0.00 0.12 -0.00 -0.12 -0.21 -0.02 -0.08 43 1 0.00 -0.00 -0.01 0.09 -0.01 -0.10 0.06 0.06 0.04 64 65 66 A A A Frequencies -- 940.5883 955.7192 976.5641 Red. masses -- 3.4385 3.6547 6.8285 Frc consts -- 1.7923 1.9668 3.8369 IR Inten -- 912.8289 177.5495 12.7575 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.08 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.02 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.00 0.00 0.01 0.00 5 1 -0.06 -0.03 0.08 -0.05 0.03 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 0.36 0.30 7 7 -0.00 -0.07 0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.02 -0.14 0.02 9 7 -0.01 -0.11 0.06 0.01 0.12 -0.05 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.14 -0.31 12 6 0.01 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 -0.15 0.17 13 6 0.02 0.20 -0.03 -0.04 0.16 -0.05 0.00 -0.03 0.05 14 6 -0.04 0.07 -0.10 0.00 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 0.00 16 6 0.04 0.01 0.07 0.05 -0.08 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.02 0.04 -0.06 -0.05 0.09 -0.04 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.04 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 -0.01 23 6 0.04 0.12 -0.17 -0.07 -0.14 0.27 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.06 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.00 0.00 0.00 26 6 0.00 0.04 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.05 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.03 0.08 0.04 -0.03 0.06 0.03 0.09 -0.10 -0.45 33 1 -0.03 -0.05 -0.06 -0.01 -0.06 -0.05 -0.05 -0.42 -0.32 34 1 0.06 0.01 0.06 0.03 -0.08 0.08 -0.01 0.00 -0.00 35 1 -0.20 0.00 0.08 -0.04 0.09 -0.06 -0.00 -0.01 0.00 36 1 -0.01 0.01 0.01 0.04 0.00 -0.01 -0.07 -0.00 -0.05 37 1 0.08 -0.00 -0.34 -0.14 0.04 0.54 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.00 -0.04 0.08 -0.00 0.00 -0.00 39 1 0.04 0.02 -0.07 -0.07 -0.02 0.03 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.05 -0.02 0.04 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.49 0.02 0.27 0.37 -0.01 0.24 -0.02 -0.02 -0.02 43 1 -0.39 -0.29 -0.16 -0.35 -0.25 -0.18 -0.02 0.02 0.13 67 68 69 A A A Frequencies -- 988.7884 1007.4349 1008.5619 Red. masses -- 1.3364 3.0872 1.3381 Frc consts -- 0.7698 1.8461 0.8020 IR Inten -- 3.1319 395.5419 2.1838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.03 0.02 0.04 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.02 -0.04 -0.01 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.11 0.58 0.01 0.01 -0.03 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.07 0.02 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.18 0.09 -0.06 0.01 -0.00 0.00 14 6 0.00 -0.00 0.00 0.23 -0.06 0.17 -0.01 0.00 -0.01 15 6 -0.00 0.00 -0.00 -0.04 0.05 -0.05 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.05 0.01 -0.07 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 -0.06 0.05 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.06 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.08 0.00 -0.03 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.04 -0.05 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.01 -0.00 0.01 0.00 0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 28 6 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.11 0.01 0.03 30 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.03 0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 0.01 -0.15 0.01 -0.00 0.01 35 1 0.00 0.00 -0.00 0.10 -0.04 -0.02 -0.01 0.00 0.00 36 1 0.01 0.00 -0.00 0.28 0.00 -0.07 -0.02 -0.00 0.00 37 1 -0.03 -0.01 -0.00 0.01 0.01 -0.09 -0.01 -0.00 -0.00 38 1 -0.63 -0.06 -0.16 0.01 0.01 -0.02 -0.03 -0.00 -0.01 39 1 0.71 0.06 0.18 -0.01 -0.01 0.00 0.04 0.00 0.01 40 1 0.05 0.00 0.01 -0.08 0.01 -0.02 -0.62 -0.05 -0.17 41 1 -0.05 -0.01 -0.01 0.09 0.00 0.02 0.71 0.06 0.18 42 1 0.00 -0.00 0.00 0.11 -0.06 0.30 -0.01 0.00 -0.02 43 1 -0.00 -0.00 -0.00 -0.28 -0.21 -0.27 0.01 0.01 0.01 70 71 72 A A A Frequencies -- 1034.8913 1039.8667 1046.7816 Red. masses -- 4.0033 2.9651 3.1481 Frc consts -- 2.5261 1.8890 2.0324 IR Inten -- 1398.6305 35.8925 36.8157 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 9 0.03 0.03 0.04 0.01 0.01 0.01 0.01 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.00 0.00 4 8 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.15 -0.00 5 1 -0.02 0.04 0.16 -0.00 -0.00 0.04 0.10 -0.33 -0.03 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.07 0.08 -0.06 14 6 0.01 0.00 -0.08 -0.00 0.00 -0.04 -0.18 -0.16 0.22 15 6 0.07 -0.15 0.08 0.02 -0.04 0.02 0.02 -0.02 -0.03 16 6 -0.07 0.27 -0.08 -0.01 0.06 -0.01 -0.02 0.04 -0.00 17 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.07 -0.22 0.06 0.01 -0.04 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.02 -0.01 -0.00 0.03 -0.00 20 6 -0.07 -0.13 -0.05 -0.02 -0.03 -0.01 -0.03 -0.02 -0.01 21 6 -0.03 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.02 0.08 -0.01 23 6 -0.01 -0.07 0.07 -0.01 0.03 0.02 -0.01 0.04 0.01 24 6 0.00 0.03 -0.02 -0.00 0.00 0.01 0.00 -0.02 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.00 -0.06 0.01 -0.00 0.19 -0.05 0.00 -0.00 0.00 27 6 0.00 0.05 -0.02 -0.01 -0.18 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 -0.00 0.00 29 6 0.00 -0.06 0.01 -0.01 0.20 -0.05 -0.00 0.00 0.00 30 6 0.00 0.04 -0.02 -0.01 -0.17 0.09 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 32 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.10 0.06 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 34 1 -0.14 0.28 -0.40 -0.03 0.06 -0.07 0.04 0.04 -0.09 35 1 -0.10 -0.55 -0.01 -0.02 -0.12 -0.01 -0.07 -0.10 0.07 36 1 0.10 0.02 0.18 0.02 0.01 0.02 -0.18 -0.01 -0.67 37 1 -0.05 -0.04 0.12 -0.02 0.07 0.06 0.00 0.09 0.08 38 1 -0.04 -0.08 0.12 0.06 0.25 -0.35 -0.01 -0.01 0.02 39 1 -0.01 0.12 0.03 0.07 -0.43 -0.10 0.00 -0.00 0.00 40 1 -0.02 -0.07 0.07 0.08 0.26 -0.34 -0.00 0.00 0.01 41 1 -0.01 0.13 0.04 0.05 -0.45 -0.12 0.00 -0.00 -0.01 42 1 -0.02 0.01 0.04 -0.01 0.00 0.00 0.19 0.02 0.09 43 1 -0.07 -0.04 0.00 -0.01 -0.00 0.02 0.09 -0.13 -0.29 73 74 75 A A A Frequencies -- 1051.5714 1106.8117 1154.1382 Red. masses -- 4.3428 2.1755 1.3413 Frc consts -- 2.8294 1.5702 1.0527 IR Inten -- 61.1244 35.7567 14.5352 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.02 0.08 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.02 0.38 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.08 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.06 0.02 0.02 -0.06 -0.00 0.00 0.01 15 6 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.03 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 22 6 -0.00 0.03 -0.01 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.08 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.05 -0.02 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.05 0.02 -0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 -0.01 -0.44 -0.17 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.01 0.01 0.00 0.00 0.00 34 1 -0.02 0.02 -0.05 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 -0.01 -0.04 0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.04 -0.01 -0.19 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.54 0.00 -0.03 -0.03 38 1 -0.00 0.00 0.00 -0.10 -0.09 0.33 -0.08 0.02 0.32 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.10 -0.27 -0.32 40 1 0.00 0.00 0.00 -0.07 0.05 0.25 -0.13 -0.04 0.50 41 1 0.00 -0.01 -0.00 -0.02 0.15 0.02 0.14 -0.44 -0.42 42 1 0.16 0.02 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.22 -0.04 0.14 -0.03 0.01 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.7443 1181.2016 1188.8680 Red. masses -- 1.6588 1.9921 1.9735 Frc consts -- 1.3556 1.6376 1.6434 IR Inten -- 77.2904 12.0687 228.0697 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.03 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.04 0.04 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 0.00 -0.02 -0.00 5 1 -0.05 0.16 0.02 0.02 -0.09 -0.01 -0.02 0.09 -0.06 6 7 0.00 -0.04 -0.03 -0.00 -0.09 -0.01 -0.00 0.00 0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 0.00 -0.00 0.00 9 7 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.07 -0.05 0.01 0.16 -0.06 -0.00 -0.00 0.00 12 6 -0.01 0.05 0.04 -0.02 -0.16 0.05 -0.00 0.00 -0.00 13 6 -0.02 -0.02 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 -0.02 0.11 0.09 0.01 -0.05 -0.05 0.02 0.02 0.02 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.00 -0.04 16 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.04 0.02 17 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.05 -0.04 -0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.04 0.01 0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.01 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.15 -0.10 -0.15 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 -0.00 0.00 0.01 22 6 -0.00 0.04 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.16 -0.01 -0.00 0.60 0.17 -0.00 -0.00 -0.00 33 1 -0.01 0.28 0.48 -0.04 0.10 0.56 0.00 0.00 -0.01 34 1 -0.08 0.01 -0.15 0.04 -0.00 0.07 0.35 0.02 0.55 35 1 -0.00 -0.04 0.01 0.01 0.03 0.00 0.24 0.57 0.26 36 1 0.03 -0.04 -0.27 -0.02 0.02 0.13 0.05 0.02 -0.16 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.00 0.03 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 41 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 42 1 0.32 -0.04 -0.44 -0.21 0.03 0.32 -0.04 0.00 -0.01 43 1 -0.26 0.06 0.32 0.10 -0.01 -0.07 -0.01 -0.02 -0.01 79 80 81 A A A Frequencies -- 1214.3258 1223.6895 1244.3074 Red. masses -- 1.2416 1.5364 3.0827 Frc consts -- 1.0787 1.3555 2.8121 IR Inten -- 7.7754 8.5273 77.2998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.17 -0.07 0.01 -0.03 0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.03 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.02 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.10 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.04 -0.01 -0.02 -0.01 18 6 -0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.06 0.07 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.00 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.07 26 6 0.01 0.03 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.03 -0.03 -0.10 -0.00 0.00 0.01 -0.08 0.11 0.29 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.11 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.01 -0.21 -0.11 33 1 -0.00 0.00 0.00 -0.01 0.05 0.08 -0.01 0.11 0.21 34 1 0.01 0.00 0.02 0.41 0.01 0.62 -0.02 -0.00 -0.03 35 1 0.00 0.01 0.00 -0.26 -0.46 -0.21 0.05 0.11 0.03 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 -0.06 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.07 -0.16 -0.22 38 1 0.09 0.08 -0.38 -0.00 -0.00 0.01 0.13 -0.04 -0.50 39 1 -0.15 0.51 0.40 0.00 -0.01 -0.01 -0.03 0.02 0.11 40 1 -0.12 -0.11 0.49 -0.00 0.00 -0.00 0.00 0.06 -0.02 41 1 0.06 -0.27 -0.16 0.00 -0.00 -0.00 0.13 -0.34 -0.40 42 1 -0.00 0.00 -0.00 0.10 -0.01 -0.07 0.04 0.01 0.01 43 1 -0.01 -0.00 0.01 -0.05 0.01 0.05 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1246.4952 1256.2784 1259.3571 Red. masses -- 1.5953 3.3164 1.9476 Frc consts -- 1.4605 3.0838 1.8199 IR Inten -- 25.2832 167.5697 142.0395 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 2 9 -0.01 -0.01 -0.01 0.07 0.07 0.08 0.01 0.01 0.01 3 9 0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 4 8 0.01 -0.03 -0.00 -0.01 0.03 0.00 -0.00 -0.01 -0.00 5 1 -0.02 0.08 -0.01 0.03 -0.14 0.01 -0.00 -0.01 -0.00 6 7 -0.01 -0.10 0.06 -0.00 -0.05 0.02 0.00 0.02 -0.00 7 7 0.01 -0.00 -0.08 0.01 0.02 -0.05 -0.00 -0.01 0.02 8 7 -0.01 0.04 0.07 -0.02 -0.03 0.06 0.01 0.02 -0.03 9 7 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.03 -0.02 10 7 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.02 11 6 -0.00 0.04 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.00 12 6 0.01 0.03 0.00 0.00 0.05 0.01 -0.00 -0.02 -0.01 13 6 0.01 -0.04 -0.04 0.00 0.01 -0.04 -0.01 -0.01 0.01 14 6 -0.01 0.06 0.02 -0.02 -0.05 -0.03 -0.01 0.05 0.03 15 6 -0.02 0.01 -0.02 0.10 -0.06 0.11 0.01 -0.00 0.01 16 6 0.00 0.01 0.00 -0.03 -0.04 -0.04 -0.01 -0.00 -0.01 17 6 0.02 0.03 0.02 -0.13 -0.18 -0.15 -0.02 -0.02 -0.02 18 6 0.01 0.01 0.00 -0.06 -0.04 -0.06 -0.01 -0.00 -0.01 19 6 0.01 -0.01 0.01 -0.03 0.12 -0.04 0.00 0.01 0.00 20 6 -0.01 -0.02 -0.01 0.11 0.06 0.11 0.01 -0.01 0.01 21 6 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.06 -0.00 22 6 -0.00 0.02 0.00 0.00 0.01 -0.01 0.01 0.10 -0.04 23 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.09 -0.09 24 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.06 25 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.04 0.08 0.14 26 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 27 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 0.02 -0.03 28 6 -0.02 0.02 0.06 0.00 -0.01 -0.02 -0.02 0.01 0.05 29 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 30 6 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.02 0.02 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 -0.02 0.59 0.31 -0.00 0.26 0.12 0.00 -0.10 -0.04 33 1 0.03 -0.29 -0.57 0.01 -0.08 -0.23 -0.00 0.02 0.08 34 1 0.02 0.01 0.02 0.03 -0.06 0.05 0.03 -0.01 0.05 35 1 -0.06 -0.17 -0.05 0.18 0.65 0.17 -0.00 0.04 0.01 36 1 0.01 -0.02 -0.04 -0.05 -0.01 0.15 -0.08 -0.09 0.30 37 1 -0.00 0.01 0.02 0.01 -0.02 -0.04 -0.15 0.40 0.56 38 1 0.03 -0.00 -0.13 -0.01 0.00 0.03 0.05 0.03 -0.25 39 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.04 40 1 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.08 -0.00 -0.30 41 1 0.03 -0.10 -0.10 -0.01 0.04 0.04 0.06 -0.25 -0.18 42 1 -0.04 -0.02 -0.07 0.22 -0.02 -0.18 -0.08 0.00 0.07 43 1 0.07 0.03 -0.02 -0.17 0.00 0.11 0.10 0.01 -0.08 85 86 87 A A A Frequencies -- 1284.2121 1295.7267 1308.2385 Red. masses -- 3.6063 2.6921 1.7066 Frc consts -- 3.5042 2.6630 1.7209 IR Inten -- 175.0120 291.9462 29.1970 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.02 0.01 0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.06 -0.03 -0.01 0.06 -0.04 0.00 5 1 -0.04 0.15 -0.01 0.10 -0.73 -0.04 -0.11 0.70 0.04 6 7 -0.00 0.03 0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.00 -0.04 0.04 -0.00 -0.03 0.02 -0.00 -0.02 0.02 8 7 0.02 0.08 -0.08 0.02 0.05 -0.04 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.07 -0.02 0.09 0.05 -0.01 0.03 0.02 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.06 -0.03 -0.00 -0.04 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.05 0.03 -0.04 -0.03 0.01 0.02 -0.03 0.03 14 6 -0.04 0.20 0.03 0.08 0.21 0.10 -0.13 0.04 -0.02 15 6 0.03 -0.01 0.03 0.03 0.01 0.03 0.02 -0.01 0.02 16 6 -0.02 -0.01 -0.02 -0.03 -0.00 -0.04 0.00 -0.01 0.01 17 6 -0.04 -0.05 -0.04 -0.04 -0.05 -0.04 -0.01 -0.02 -0.02 18 6 -0.02 -0.00 -0.02 -0.01 0.02 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 0.01 0.04 0.01 0.01 0.02 0.01 20 6 0.03 -0.03 0.03 0.02 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.10 0.01 0.04 0.02 22 6 -0.01 0.22 0.03 0.01 -0.10 -0.04 -0.01 -0.11 0.00 23 6 -0.03 0.00 0.10 0.00 0.05 -0.01 0.01 -0.01 -0.02 24 6 -0.00 0.14 0.01 -0.01 -0.10 0.05 0.00 -0.01 -0.01 25 6 0.02 0.03 -0.11 0.00 -0.07 0.01 -0.00 -0.01 0.02 26 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 27 6 -0.00 -0.03 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 28 6 0.01 0.02 -0.03 -0.00 -0.01 0.02 -0.00 -0.01 0.01 29 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.00 -0.01 30 6 0.01 -0.04 -0.01 0.00 0.02 -0.01 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.07 0.00 -0.00 -0.06 -0.01 -0.00 0.00 0.03 33 1 0.00 -0.04 0.03 0.01 -0.01 0.03 -0.00 -0.03 0.00 34 1 0.01 -0.01 0.02 0.03 -0.00 0.03 -0.06 -0.01 -0.07 35 1 -0.02 0.02 -0.01 -0.06 -0.14 -0.09 0.00 0.09 0.02 36 1 -0.04 -0.15 0.08 0.05 0.01 -0.32 0.14 0.10 -0.55 37 1 0.11 -0.39 -0.41 -0.01 0.09 0.04 -0.03 0.09 0.11 38 1 -0.07 -0.07 0.34 0.04 0.04 -0.20 0.01 0.01 -0.06 39 1 -0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.00 40 1 -0.03 -0.00 0.10 -0.02 0.00 0.09 0.00 0.00 -0.02 41 1 0.00 -0.03 -0.01 -0.03 0.14 0.08 0.00 0.00 -0.00 42 1 -0.31 0.01 0.17 -0.19 -0.00 0.14 -0.10 0.00 0.02 43 1 0.30 0.06 -0.14 0.13 0.06 -0.06 0.20 0.05 -0.06 88 89 90 A A A Frequencies -- 1330.9379 1336.3291 1345.4807 Red. masses -- 1.8165 2.4417 2.1464 Frc consts -- 1.8959 2.5690 2.2893 IR Inten -- 69.7651 8.2798 228.7558 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.03 -0.02 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 5 1 -0.06 0.37 0.01 -0.02 0.11 -0.00 -0.01 0.08 0.01 6 7 -0.00 -0.05 0.00 0.01 0.15 -0.02 0.00 0.05 -0.02 7 7 -0.00 0.00 0.04 0.01 -0.02 -0.13 0.01 0.00 -0.05 8 7 0.00 0.00 0.04 0.01 -0.00 -0.10 0.01 -0.02 -0.01 9 7 -0.01 0.04 0.02 0.01 0.01 -0.03 -0.04 0.02 0.13 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.05 -0.02 -0.15 0.16 -0.01 -0.04 0.05 12 6 0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.08 -0.01 0.05 -0.02 -0.03 0.02 -0.03 -0.01 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 21 6 0.03 -0.03 -0.07 0.00 -0.01 -0.01 0.02 -0.00 -0.07 22 6 0.03 0.05 -0.10 0.00 0.04 -0.01 0.04 -0.04 -0.13 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 -0.00 -0.01 0.00 24 6 -0.01 -0.07 0.05 -0.00 -0.05 0.01 -0.01 0.04 0.04 25 6 0.01 -0.10 0.01 -0.00 -0.05 0.03 0.02 0.00 -0.07 26 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.02 0.02 -0.08 27 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.00 0.01 28 6 -0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.03 0.00 0.00 -0.02 -0.00 0.03 0.00 30 6 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.01 -0.15 -0.17 -0.03 0.38 0.48 -0.01 0.10 0.13 33 1 -0.00 -0.00 -0.02 -0.01 0.06 0.18 -0.00 0.03 0.08 34 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 35 1 0.02 0.05 0.04 0.01 0.01 0.01 0.00 0.03 0.03 36 1 -0.16 -0.10 0.57 -0.06 -0.04 0.23 -0.08 -0.05 0.28 37 1 0.01 -0.00 -0.04 0.01 0.00 -0.03 -0.01 -0.01 0.00 38 1 0.07 0.06 -0.30 0.06 0.05 -0.27 -0.12 -0.08 0.50 39 1 0.04 -0.14 -0.11 0.05 -0.15 -0.12 -0.11 0.36 0.29 40 1 -0.07 -0.02 0.26 -0.05 -0.03 0.19 0.08 0.10 -0.35 41 1 -0.06 0.25 0.17 -0.05 0.17 0.13 0.07 -0.23 -0.20 42 1 0.01 -0.00 -0.03 -0.05 0.02 0.00 0.10 -0.02 -0.04 43 1 0.18 -0.02 -0.19 -0.27 0.01 0.33 0.11 0.01 -0.09 91 92 93 A A A Frequencies -- 1361.6168 1370.5328 1385.5177 Red. masses -- 2.4076 2.7099 4.8254 Frc consts -- 2.6300 2.9991 5.4577 IR Inten -- 504.8864 47.3827 725.7133 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 4 8 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.00 5 1 0.01 -0.09 0.01 0.00 -0.01 0.00 0.04 -0.28 0.00 6 7 0.01 0.04 -0.05 0.01 0.04 -0.07 -0.01 -0.03 0.06 7 7 0.01 0.03 -0.06 0.01 0.04 -0.06 -0.01 -0.02 0.04 8 7 0.01 -0.06 0.05 0.01 -0.07 0.08 0.01 0.05 -0.09 9 7 -0.03 -0.02 0.11 0.03 -0.00 -0.13 -0.01 -0.10 0.06 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.04 0.03 -0.00 -0.04 0.02 0.00 0.02 -0.00 12 6 -0.01 -0.00 0.05 -0.01 -0.00 0.06 0.00 0.01 -0.04 13 6 -0.09 0.02 0.04 -0.09 0.02 0.04 -0.05 -0.01 0.05 14 6 0.01 0.01 -0.01 0.01 0.02 -0.08 0.07 -0.01 -0.03 15 6 -0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.08 -0.00 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.04 0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.02 -0.04 0.13 -0.05 18 6 -0.00 -0.00 -0.01 0.01 0.03 0.01 -0.02 -0.10 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.05 -0.03 0.06 20 6 0.00 -0.00 0.01 0.00 -0.04 0.01 -0.01 0.14 -0.03 21 6 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.03 -0.02 0.07 22 6 0.02 -0.04 -0.07 -0.03 0.05 0.10 0.01 0.02 -0.04 23 6 0.01 -0.06 -0.02 -0.01 0.04 0.02 0.00 -0.11 0.00 24 6 0.00 0.11 -0.02 0.00 -0.07 -0.01 0.01 0.25 -0.06 25 6 0.01 0.07 -0.05 -0.01 -0.10 0.07 0.00 -0.19 0.06 26 6 -0.01 -0.04 0.05 0.01 0.03 -0.04 0.03 0.02 -0.12 27 6 0.00 -0.05 0.01 -0.01 0.07 0.00 -0.04 0.14 0.11 28 6 -0.00 0.16 -0.04 0.00 -0.13 0.04 -0.00 -0.11 0.05 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.06 0.04 0.04 -0.17 30 6 0.02 -0.08 -0.04 -0.02 0.07 0.04 -0.02 0.07 0.06 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.01 0.11 0.11 -0.01 0.09 0.08 0.00 0.00 -0.01 33 1 -0.00 0.01 0.09 -0.00 0.01 0.11 0.01 -0.04 -0.13 34 1 -0.01 -0.00 -0.00 -0.02 0.02 -0.02 0.06 -0.05 0.08 35 1 -0.01 0.02 0.01 0.00 -0.01 -0.02 0.01 0.03 0.05 36 1 0.02 0.01 -0.07 0.03 0.01 -0.12 0.09 0.01 -0.25 37 1 -0.04 0.06 0.15 0.03 -0.07 -0.12 -0.03 -0.03 0.13 38 1 0.03 -0.02 -0.12 0.01 0.04 -0.05 0.04 0.02 -0.16 39 1 0.05 -0.22 -0.11 -0.00 0.07 -0.01 0.07 -0.24 -0.18 40 1 -0.07 -0.08 0.31 0.03 0.04 -0.14 -0.09 -0.05 0.36 41 1 -0.04 0.10 0.11 0.01 -0.01 -0.03 -0.04 0.14 0.11 42 1 0.33 -0.07 -0.09 0.28 -0.07 -0.04 0.29 -0.05 -0.21 43 1 0.50 0.04 -0.47 0.58 0.02 -0.58 -0.02 0.10 0.14 94 95 96 A A A Frequencies -- 1390.7706 1392.5948 1430.8837 Red. masses -- 4.5173 3.0018 3.7304 Frc consts -- 5.1480 3.4299 4.5001 IR Inten -- 53.5941 312.6052 75.9785 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.02 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.01 4 8 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 5 1 -0.00 -0.02 -0.01 0.02 -0.12 -0.01 0.01 -0.10 0.03 6 7 0.01 0.04 -0.11 -0.01 -0.02 0.08 -0.00 -0.01 0.02 7 7 0.01 0.05 -0.05 -0.00 -0.03 0.04 0.00 -0.01 -0.02 8 7 -0.03 -0.08 0.17 0.03 0.07 -0.13 -0.00 -0.01 0.00 9 7 0.01 0.02 -0.03 0.01 0.05 -0.06 0.00 -0.00 -0.01 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.03 -0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 12 6 -0.01 -0.01 0.08 0.01 -0.01 -0.05 0.00 0.01 -0.03 13 6 0.07 0.01 -0.11 -0.11 -0.02 0.13 -0.00 -0.01 -0.01 14 6 -0.01 0.10 0.02 0.02 -0.00 -0.03 0.05 0.02 0.03 15 6 -0.01 -0.18 0.01 -0.02 -0.12 -0.01 -0.16 -0.01 -0.18 16 6 0.07 -0.05 0.10 0.04 -0.00 0.05 0.10 0.12 0.12 17 6 -0.09 0.19 -0.11 -0.03 0.11 -0.03 0.10 -0.09 0.11 18 6 -0.03 -0.16 -0.04 -0.00 -0.08 -0.00 -0.14 -0.15 -0.16 19 6 0.10 -0.02 0.11 0.02 -0.01 0.03 0.09 0.13 0.09 20 6 -0.03 0.21 -0.06 -0.02 0.10 -0.04 0.04 -0.11 0.06 21 6 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.02 23 6 -0.00 0.02 0.00 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.05 0.01 -0.00 -0.15 0.03 -0.00 0.01 0.00 25 6 -0.00 0.02 -0.00 -0.00 0.07 -0.01 0.00 -0.00 -0.00 26 6 -0.01 0.00 0.02 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 0.01 -0.02 -0.02 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.03 -0.02 -0.01 0.07 0.00 0.00 -0.00 30 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.03 -0.01 33 1 -0.01 0.03 0.17 0.01 -0.04 -0.12 0.00 0.05 0.03 34 1 0.06 -0.06 0.05 0.06 -0.01 0.08 -0.30 0.16 -0.42 35 1 0.02 0.01 0.04 0.05 0.05 0.04 0.07 0.62 0.19 36 1 0.05 0.00 -0.12 -0.03 -0.01 0.10 -0.00 0.00 -0.02 37 1 0.01 0.00 -0.03 0.02 -0.00 -0.10 -0.00 0.00 0.01 38 1 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.00 -0.00 0.00 39 1 -0.01 0.04 0.03 -0.03 0.13 0.08 0.00 -0.01 -0.00 40 1 0.02 0.01 -0.07 0.05 0.03 -0.20 -0.00 -0.00 0.01 41 1 0.01 -0.02 -0.02 0.02 -0.05 -0.05 0.00 -0.00 -0.00 42 1 -0.58 0.07 0.47 0.61 -0.11 -0.43 -0.02 -0.02 0.12 43 1 0.01 -0.14 -0.22 0.30 0.18 -0.04 0.03 0.06 0.03 97 98 99 A A A Frequencies -- 1436.7670 1460.6867 1470.8969 Red. masses -- 4.4774 2.8313 3.3144 Frc consts -- 5.4457 3.5592 4.2250 IR Inten -- 22.9708 269.6090 187.3378 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 0.00 -0.00 -0.01 0.04 -0.00 0.02 -0.00 6 7 0.02 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.09 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.01 0.01 -0.03 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.18 -0.22 0.00 -0.01 -0.00 -0.00 0.00 0.00 12 6 -0.04 -0.11 0.28 -0.00 0.03 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.00 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.02 -0.01 0.02 0.00 -0.04 -0.02 -0.01 0.00 0.01 15 6 -0.02 -0.01 -0.03 0.03 0.14 0.02 0.00 -0.01 0.00 16 6 0.01 0.02 0.01 0.05 -0.05 0.07 0.01 0.00 0.01 17 6 0.02 -0.01 0.02 -0.10 -0.10 -0.12 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.05 -0.05 0.00 0.01 0.00 19 6 -0.00 0.02 -0.00 0.15 -0.02 0.17 0.00 0.00 0.00 20 6 0.01 -0.02 0.01 -0.10 -0.03 -0.11 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.12 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.13 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.09 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.12 -0.07 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 0.07 0.19 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 32 1 0.01 0.34 0.04 -0.00 0.05 0.02 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.29 0.00 -0.01 -0.06 -0.00 0.00 0.01 34 1 -0.02 0.03 -0.03 -0.27 -0.05 -0.38 -0.01 0.00 -0.02 35 1 0.02 0.08 0.03 -0.17 -0.26 -0.16 -0.00 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.03 0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.20 0.40 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.08 -0.42 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.00 0.02 0.01 0.08 -0.44 -0.18 42 1 0.10 0.01 -0.44 -0.17 0.16 -0.41 0.00 0.01 -0.05 43 1 -0.20 -0.05 0.17 -0.12 -0.40 -0.26 0.01 -0.02 -0.03 100 101 102 A A A Frequencies -- 1476.0558 1503.2467 1507.1962 Red. masses -- 1.4433 4.4645 3.4515 Frc consts -- 1.8527 5.9441 4.6196 IR Inten -- 50.4417 262.4750 57.9306 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 0.03 -0.06 7 7 0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.01 -0.10 -0.11 8 7 -0.02 0.05 0.04 -0.00 0.04 0.04 -0.02 0.24 0.21 9 7 0.00 -0.00 -0.00 0.05 0.05 -0.20 -0.01 -0.02 0.03 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.01 0.09 0.10 12 6 -0.00 -0.04 -0.00 0.00 -0.04 -0.01 0.00 -0.19 -0.07 13 6 -0.03 -0.04 -0.09 -0.00 -0.01 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 -0.00 0.09 -0.00 -0.01 0.01 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.01 0.02 0.02 24 6 -0.00 0.00 0.00 -0.10 0.07 0.35 0.02 0.01 -0.06 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.01 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.01 -0.00 0.03 27 6 0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.01 29 6 -0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.02 -0.09 -0.04 -0.00 0.01 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.04 -0.02 -0.00 -0.06 -0.02 -0.01 -0.31 -0.10 33 1 -0.01 -0.01 0.05 -0.01 -0.00 0.06 -0.04 -0.02 0.31 34 1 -0.09 -0.02 -0.14 0.03 -0.01 0.04 -0.00 0.00 0.00 35 1 -0.06 -0.12 -0.07 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.07 -0.01 0.01 0.03 37 1 -0.00 0.00 0.00 -0.11 0.22 0.39 0.02 -0.04 -0.05 38 1 -0.00 0.00 0.00 -0.09 -0.04 0.34 0.02 0.01 -0.07 39 1 -0.00 0.00 0.00 -0.08 0.20 0.25 0.01 -0.02 -0.04 40 1 -0.00 0.00 0.00 -0.09 -0.01 0.35 0.01 0.01 -0.06 41 1 -0.00 0.00 0.00 -0.06 0.20 0.19 0.01 -0.02 -0.02 42 1 0.42 -0.24 0.43 0.03 0.01 -0.14 0.04 0.06 -0.70 43 1 0.16 0.56 0.38 -0.02 -0.04 -0.02 -0.15 -0.23 -0.06 103 104 105 A A A Frequencies -- 1571.8663 1587.4739 1590.5438 Red. masses -- 3.4501 5.5670 7.1469 Frc consts -- 5.0225 8.2658 10.6527 IR Inten -- 32.9067 96.0724 1521.2244 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.00 0.01 0.01 6 7 0.00 -0.00 -0.01 -0.01 0.04 0.10 0.01 -0.03 -0.11 7 7 0.00 -0.01 -0.01 -0.00 0.07 0.06 0.00 -0.07 -0.06 8 7 -0.00 0.01 0.00 -0.01 0.00 0.06 0.01 -0.01 -0.07 9 7 -0.01 0.02 0.03 -0.01 -0.05 0.04 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.02 0.02 0.01 -0.13 -0.12 -0.01 0.13 0.11 12 6 -0.00 -0.00 0.01 0.02 -0.04 -0.16 -0.02 0.04 0.17 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 14 6 0.02 -0.00 -0.03 -0.03 -0.01 0.03 0.01 -0.04 -0.05 15 6 -0.02 -0.03 -0.02 0.06 0.16 0.06 0.11 0.32 0.10 16 6 0.01 0.02 0.01 -0.03 -0.09 -0.04 -0.09 -0.15 -0.10 17 6 0.01 -0.05 0.01 -0.01 0.18 -0.02 0.01 0.29 0.00 18 6 0.00 0.04 0.00 -0.02 -0.15 -0.03 -0.06 -0.27 -0.08 19 6 0.01 -0.01 0.01 0.00 0.05 -0.00 0.04 0.08 0.05 20 6 -0.00 0.03 -0.01 0.00 -0.13 0.02 -0.01 -0.21 0.02 21 6 -0.05 -0.05 0.15 0.07 0.07 -0.21 -0.05 -0.04 0.14 22 6 0.04 0.05 -0.15 -0.06 -0.07 0.21 0.04 0.05 -0.14 23 6 -0.01 0.06 0.04 -0.01 0.03 0.02 -0.01 0.03 0.03 24 6 0.03 -0.10 -0.10 0.05 0.02 -0.18 -0.01 -0.09 0.06 25 6 -0.05 0.08 0.16 -0.03 0.08 0.11 0.01 -0.02 -0.01 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.01 -0.02 27 6 0.02 -0.12 -0.05 0.01 -0.04 -0.04 -0.00 -0.01 0.02 28 6 -0.04 0.06 0.14 -0.02 -0.02 0.10 0.01 0.03 -0.03 29 6 0.03 0.05 -0.13 0.02 0.05 -0.11 -0.01 -0.02 0.04 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.00 0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.05 -0.02 -0.01 0.32 0.12 0.01 -0.31 -0.12 33 1 0.00 -0.02 -0.02 -0.01 0.19 0.22 0.01 -0.19 -0.23 34 1 -0.02 0.03 -0.03 0.05 -0.10 0.10 0.11 -0.18 0.20 35 1 -0.02 -0.03 -0.03 0.06 0.12 0.11 0.08 0.26 0.20 36 1 0.07 -0.02 -0.21 -0.11 0.03 0.31 0.04 -0.01 -0.13 37 1 0.03 -0.05 -0.12 0.03 -0.09 -0.14 -0.00 0.01 0.00 38 1 -0.11 -0.03 0.46 -0.04 -0.01 0.17 -0.00 -0.00 0.01 39 1 -0.10 0.27 0.28 -0.04 0.15 0.11 0.00 -0.03 -0.00 40 1 -0.10 -0.03 0.41 -0.06 -0.01 0.25 0.02 -0.01 -0.07 41 1 -0.09 0.24 0.27 -0.06 0.15 0.18 0.02 -0.05 -0.06 42 1 -0.02 0.01 -0.01 0.04 -0.01 -0.01 0.06 -0.03 0.04 43 1 -0.03 -0.02 0.01 0.06 0.01 -0.06 -0.04 0.06 0.11 106 107 108 A A A Frequencies -- 1593.1935 1639.5949 1651.5117 Red. masses -- 5.2997 7.0666 7.7501 Frc consts -- 7.9258 11.1927 12.4544 IR Inten -- 111.3456 1.5155 92.6671 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.05 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.10 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.01 -0.05 0.03 -0.00 0.04 -0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.19 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.08 0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.06 0.00 -0.00 -0.01 0.02 -0.01 -0.03 15 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.12 0.07 -0.14 16 6 0.03 0.02 0.03 -0.02 0.00 -0.02 0.26 -0.08 0.33 17 6 -0.02 -0.02 -0.02 0.01 -0.00 0.02 -0.21 0.17 -0.27 18 6 0.02 0.04 0.02 -0.01 -0.01 -0.01 0.13 0.04 0.14 19 6 -0.02 -0.01 -0.03 0.01 0.00 0.02 -0.21 0.04 -0.24 20 6 0.01 0.02 0.01 -0.01 0.01 -0.01 0.12 -0.22 0.17 21 6 0.07 0.07 -0.22 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.06 -0.07 0.21 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.01 24 6 0.03 0.06 -0.12 -0.01 -0.09 0.07 -0.01 -0.00 0.02 25 6 -0.02 0.05 0.05 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.01 27 6 0.01 -0.01 -0.03 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.04 0.06 0.01 -0.33 0.09 0.00 -0.01 0.00 29 6 0.01 0.04 -0.07 0.02 0.16 -0.14 -0.00 0.01 -0.00 30 6 0.01 -0.05 -0.01 0.03 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.01 -0.46 -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.28 -0.37 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.02 0.02 -0.04 0.02 -0.00 0.03 -0.33 -0.07 -0.44 35 1 0.00 -0.05 -0.03 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.10 0.03 0.27 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.02 -0.05 -0.07 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 -0.01 -0.00 0.05 0.09 -0.13 -0.34 0.00 -0.01 -0.02 39 1 -0.02 0.08 0.04 0.10 -0.18 -0.33 0.01 -0.01 -0.02 40 1 -0.04 0.00 0.15 -0.07 0.12 0.22 -0.00 0.01 0.00 41 1 -0.04 0.09 0.11 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 0.01 0.05 0.08 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1690.8487 2380.4217 3143.0644 Red. masses -- 6.0967 12.6821 1.0654 Frc consts -- 10.2696 42.3400 6.2012 IR Inten -- 24.1169 209.3917 10.4820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.06 -0.05 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.10 0.00 -0.00 -0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.72 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.08 0.14 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.06 0.31 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.39 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.49 0.56 -0.53 112 113 114 A A A Frequencies -- 3175.5244 3240.0362 3252.2163 Red. masses -- 1.0881 1.1024 1.0888 Frc consts -- 6.4649 6.8185 6.7852 IR Inten -- 362.9668 0.8377 6.2035 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 35 1 0.63 -0.46 0.63 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.79 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.37 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.12 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.23 0.87 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.23 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3256.1248 3263.6968 3266.3240 Red. masses -- 1.0898 1.0914 1.0963 Frc consts -- 6.8076 6.8496 6.8915 IR Inten -- 1.4931 6.9086 12.6961 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 -0.06 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.01 1.00 0.02 -0.00 -0.01 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 37 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.05 -0.03 38 1 0.01 -0.11 -0.02 0.00 -0.00 -0.00 0.07 -0.56 -0.08 39 1 0.01 0.06 -0.07 -0.00 -0.00 0.01 -0.11 -0.51 0.61 40 1 -0.10 0.83 0.12 0.00 -0.00 -0.00 0.01 -0.08 -0.01 41 1 -0.07 -0.33 0.39 0.00 0.00 -0.00 -0.02 -0.09 0.11 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3269.9155 3271.9282 3302.2646 Red. masses -- 1.0959 1.0885 1.0974 Frc consts -- 6.9040 6.8655 7.0510 IR Inten -- 3.9113 27.5353 7.2482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.09 -0.01 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.01 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.47 0.87 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.04 34 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.01 0.00 0.01 0.99 0.10 -0.00 0.00 0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.01 0.10 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.02 0.09 -0.10 -0.00 -0.00 0.01 0.00 0.00 -0.00 40 1 0.06 -0.50 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.12 -0.53 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3309.2006 3323.2190 3829.4783 Red. masses -- 1.0942 1.1003 1.0662 Frc consts -- 7.0596 7.1593 9.2127 IR Inten -- 44.1717 1.8786 61.7774 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.08 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.87 -0.47 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.09 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5378.18199******************** X -0.20531 -0.62665 0.75177 Y 0.01492 0.76604 0.64262 Z 0.97858 -0.14315 0.14792 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01610 0.00280 0.00267 Rotational constants (GHZ): 0.33557 0.05843 0.05563 Zero-point vibrational energy 805623.1 (Joules/Mol) 192.54853 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.12 27.11 40.83 44.89 60.36 (Kelvin) 68.40 86.98 106.22 129.49 144.14 186.07 198.03 234.31 239.48 259.96 273.42 324.42 356.07 400.51 412.95 427.73 451.97 492.78 521.78 549.21 568.23 581.72 584.80 636.56 649.30 664.55 698.34 730.85 768.02 784.53 803.66 816.93 820.03 839.15 857.19 870.28 915.16 945.60 964.77 971.61 976.90 1004.49 1011.67 1075.61 1078.19 1115.89 1138.59 1175.41 1182.62 1218.85 1230.86 1251.32 1254.10 1263.18 1270.81 1307.97 1313.04 1319.65 1353.30 1375.07 1405.06 1422.65 1449.47 1451.10 1488.98 1496.14 1506.09 1512.98 1592.46 1660.55 1694.51 1699.49 1710.52 1747.14 1760.62 1790.28 1793.43 1807.50 1811.93 1847.69 1864.26 1882.26 1914.92 1922.68 1935.85 1959.06 1971.89 1993.45 2001.01 2003.63 2058.72 2067.19 2101.60 2116.29 2123.72 2162.84 2168.52 2261.56 2284.02 2288.44 2292.25 2359.01 2376.16 2432.75 3424.90 4522.17 4568.87 4661.69 4679.21 4684.84 4695.73 4699.51 4704.68 4707.57 4751.22 4761.20 4781.37 5509.77 Zero-point correction= 0.306846 (Hartree/Particle) Thermal correction to Energy= 0.331733 Thermal correction to Enthalpy= 0.332678 Thermal correction to Gibbs Free Energy= 0.248049 Sum of electronic and zero-point Energies= -1756.499069 Sum of electronic and thermal Energies= -1756.474181 Sum of electronic and thermal Enthalpies= -1756.473237 Sum of electronic and thermal Free Energies= -1756.557866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 208.166 95.026 178.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.931 Vibrational 206.388 89.065 97.182 Vibration 1 0.593 1.987 7.446 Vibration 2 0.593 1.986 6.753 Vibration 3 0.593 1.984 5.940 Vibration 4 0.594 1.983 5.752 Vibration 5 0.595 1.980 5.165 Vibration 6 0.595 1.979 4.917 Vibration 7 0.597 1.973 4.442 Vibration 8 0.599 1.966 4.049 Vibration 9 0.602 1.956 3.660 Vibration 10 0.604 1.949 3.451 Vibration 11 0.612 1.924 2.956 Vibration 12 0.614 1.916 2.836 Vibration 13 0.623 1.888 2.516 Vibration 14 0.624 1.884 2.475 Vibration 15 0.630 1.866 2.321 Vibration 16 0.633 1.854 2.227 Vibration 17 0.650 1.802 1.915 Vibration 18 0.661 1.767 1.748 Vibration 19 0.679 1.714 1.544 Vibration 20 0.684 1.698 1.491 Vibration 21 0.691 1.679 1.432 Vibration 22 0.702 1.647 1.340 Vibration 23 0.722 1.591 1.200 Vibration 24 0.737 1.549 1.111 Vibration 25 0.751 1.509 1.032 Vibration 26 0.762 1.481 0.981 Vibration 27 0.769 1.461 0.947 Vibration 28 0.771 1.456 0.939 Vibration 29 0.802 1.378 0.819 Vibration 30 0.810 1.358 0.792 Vibration 31 0.820 1.335 0.761 Vibration 32 0.841 1.282 0.696 Vibration 33 0.863 1.232 0.638 Vibration 34 0.889 1.175 0.579 Vibration 35 0.900 1.150 0.554 Vibration 36 0.914 1.121 0.527 Vibration 37 0.924 1.101 0.509 Vibration 38 0.926 1.096 0.504 Vibration 39 0.940 1.068 0.479 Vibration 40 0.954 1.041 0.457 Vibration 41 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.804355-114 -114.094552 -262.712415 Total V=0 0.110793D+28 27.044511 62.272288 Vib (Bot) 0.901219-130 -130.045170 -299.440069 Vib (Bot) 1 0.155883D+02 1.192799 2.746521 Vib (Bot) 2 0.109943D+02 1.041169 2.397380 Vib (Bot) 3 0.729632D+01 0.863104 1.987370 Vib (Bot) 4 0.663530D+01 0.821860 1.892403 Vib (Bot) 5 0.493090D+01 0.692926 1.595522 Vib (Bot) 6 0.434920D+01 0.638410 1.469993 Vib (Bot) 7 0.341572D+01 0.533482 1.228388 Vib (Bot) 8 0.279218D+01 0.445943 1.026821 Vib (Bot) 9 0.228456D+01 0.358803 0.826175 Vib (Bot) 10 0.204846D+01 0.311427 0.717086 Vib (Bot) 11 0.157665D+01 0.197735 0.455301 Vib (Bot) 12 0.147827D+01 0.169754 0.390872 Vib (Bot) 13 0.124027D+01 0.093517 0.215330 Vib (Bot) 14 0.121216D+01 0.083560 0.192405 Vib (Bot) 15 0.111136D+01 0.045855 0.105585 Vib (Bot) 16 0.105315D+01 0.022489 0.051782 Vib (Bot) 17 0.875215D+00 -0.057885 -0.133285 Vib (Bot) 18 0.789563D+00 -0.102613 -0.236275 Vib (Bot) 19 0.691262D+00 -0.160358 -0.369237 Vib (Bot) 20 0.667358D+00 -0.175641 -0.404428 Vib (Bot) 21 0.640682D+00 -0.193357 -0.445221 Vib (Bot) 22 0.600496D+00 -0.221490 -0.509999 Vib (Bot) 23 0.541289D+00 -0.266571 -0.613802 Vib (Bot) 24 0.504520D+00 -0.297122 -0.684148 Vib (Bot) 25 0.473087D+00 -0.325059 -0.748476 Vib (Bot) 26 0.452968D+00 -0.343933 -0.791935 Vib (Bot) 27 0.439441D+00 -0.357099 -0.822252 Vib (Bot) 28 0.436433D+00 -0.360083 -0.829121 Vib (Bot) 29 0.389970D+00 -0.408968 -0.941685 Vib (Bot) 30 0.379600D+00 -0.420674 -0.968638 Vib (Bot) 31 0.367673D+00 -0.434538 -1.000561 Vib (Bot) 32 0.342984D+00 -0.464726 -1.070071 Vib (Bot) 33 0.321254D+00 -0.493152 -1.135524 Vib (Bot) 34 0.298544D+00 -0.524991 -1.208837 Vib (Bot) 35 0.289108D+00 -0.538941 -1.240957 Vib (Bot) 36 0.278637D+00 -0.554961 -1.277844 Vib (Bot) 37 0.271650D+00 -0.565990 -1.303240 Vib (Bot) 38 0.270047D+00 -0.568560 -1.309157 Vib (Bot) 39 0.260422D+00 -0.584322 -1.345451 Vib (Bot) 40 0.251719D+00 -0.599085 -1.379443 Vib (Bot) 41 0.245621D+00 -0.609734 -1.403964 Vib (V=0) 0.124135D+12 11.093894 25.544634 Vib (V=0) 1 0.160963D+02 1.206727 2.778591 Vib (V=0) 2 0.115057D+02 1.060913 2.442842 Vib (V=0) 3 0.781343D+01 0.892842 2.055845 Vib (V=0) 4 0.715411D+01 0.854555 1.967687 Vib (V=0) 5 0.545619D+01 0.736889 1.696750 Vib (V=0) 6 0.487785D+01 0.688229 1.584705 Vib (V=0) 7 0.395212D+01 0.596830 1.374252 Vib (V=0) 8 0.333659D+01 0.523303 1.204949 Vib (V=0) 9 0.283864D+01 0.453110 1.043325 Vib (V=0) 10 0.260859D+01 0.416407 0.958812 Vib (V=0) 11 0.215403D+01 0.333252 0.767341 Vib (V=0) 12 0.206054D+01 0.313981 0.722968 Vib (V=0) 13 0.183726D+01 0.264171 0.608277 Vib (V=0) 14 0.181123D+01 0.257974 0.594008 Vib (V=0) 15 0.171866D+01 0.235189 0.541542 Vib (V=0) 16 0.166581D+01 0.221626 0.510312 Vib (V=0) 17 0.150797D+01 0.178392 0.410764 Vib (V=0) 18 0.143456D+01 0.156720 0.360861 Vib (V=0) 19 0.135314D+01 0.131342 0.302426 Vib (V=0) 20 0.133389D+01 0.125119 0.288097 Vib (V=0) 21 0.131270D+01 0.118164 0.272083 Vib (V=0) 22 0.128141D+01 0.107687 0.247958 Vib (V=0) 23 0.123688D+01 0.092328 0.212593 Vib (V=0) 24 0.121031D+01 0.082897 0.190877 Vib (V=0) 25 0.118834D+01 0.074941 0.172557 Vib (V=0) 26 0.117467D+01 0.069916 0.160987 Vib (V=0) 27 0.116566D+01 0.066573 0.153291 Vib (V=0) 28 0.116368D+01 0.065834 0.151589 Vib (V=0) 29 0.113410D+01 0.054650 0.125835 Vib (V=0) 30 0.112777D+01 0.052221 0.120243 Vib (V=0) 31 0.112063D+01 0.049463 0.113892 Vib (V=0) 32 0.110633D+01 0.043885 0.101050 Vib (V=0) 33 0.109431D+01 0.039140 0.090124 Vib (V=0) 34 0.108235D+01 0.034367 0.079132 Vib (V=0) 35 0.107757D+01 0.032444 0.074705 Vib (V=0) 36 0.107240D+01 0.030356 0.069897 Vib (V=0) 37 0.106903D+01 0.028989 0.066751 Vib (V=0) 38 0.106827D+01 0.028679 0.066036 Vib (V=0) 39 0.106375D+01 0.026842 0.061805 Vib (V=0) 40 0.105979D+01 0.025219 0.058069 Vib (V=0) 41 0.105707D+01 0.024105 0.055503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.262794D+08 7.419615 17.084296 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 -0.000000256 -0.000000540 2 9 -0.000001814 0.000002683 0.000000682 3 9 0.000000875 0.000000016 0.000000359 4 8 -0.000001551 0.000000079 -0.000000577 5 1 -0.000001695 0.000000646 -0.000000333 6 7 -0.000002464 -0.000000351 -0.000001158 7 7 -0.000000954 -0.000000567 -0.000000659 8 7 -0.000001271 -0.000000684 -0.000000862 9 7 0.000000653 -0.000000309 0.000000096 10 7 0.000003701 -0.000000756 0.000001077 11 6 -0.000001691 -0.000000336 -0.000000853 12 6 -0.000002158 -0.000000547 -0.000001144 13 6 -0.000000680 -0.000000872 -0.000000737 14 6 -0.000000696 -0.000000039 -0.000000329 15 6 -0.000000558 0.000000655 0.000000168 16 6 -0.000001282 0.000001383 0.000000199 17 6 -0.000001142 0.000002052 0.000000599 18 6 -0.000000328 0.000002017 0.000000942 19 6 0.000000326 0.000001410 0.000000812 20 6 0.000000197 0.000000694 0.000000446 21 6 0.000000001 -0.000000156 -0.000000055 22 6 -0.000000084 -0.000000187 -0.000000088 23 6 -0.000000480 -0.000000356 -0.000000379 24 6 0.000000446 -0.000000340 -0.000000067 25 6 0.000001127 -0.000000457 0.000000210 26 6 0.000000930 -0.000000592 0.000000068 27 6 0.000001583 -0.000000652 0.000000296 28 6 0.000002457 -0.000000611 0.000000675 29 6 0.000002668 -0.000000484 0.000000817 30 6 0.000002002 -0.000000391 0.000000582 31 6 0.000003157 -0.000000700 0.000000865 32 1 -0.000001677 -0.000000201 -0.000000772 33 1 -0.000002554 -0.000000627 -0.000001339 34 1 -0.000001917 0.000001403 -0.000000029 35 1 -0.000000243 0.000002607 0.000001267 36 1 0.000000680 -0.000000186 0.000000172 37 1 -0.000000799 -0.000000417 -0.000000533 38 1 0.000000258 -0.000000641 -0.000000230 39 1 0.000001436 -0.000000768 0.000000164 40 1 0.000003342 -0.000000440 0.000001095 41 1 0.000002151 -0.000000303 0.000000699 42 1 -0.000000010 -0.000001067 -0.000000558 43 1 -0.000000878 -0.000001353 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003701 RMS 0.000001147 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000050 RMS 0.000000009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00098 0.00345 0.00450 0.00494 0.00596 Eigenvalues --- 0.00799 0.01157 0.01171 0.01552 0.01577 Eigenvalues --- 0.01682 0.01697 0.01756 0.01843 0.01853 Eigenvalues --- 0.02053 0.02175 0.02285 0.02338 0.02356 Eigenvalues --- 0.02439 0.02594 0.02654 0.02716 0.02736 Eigenvalues --- 0.02810 0.02853 0.03123 0.03347 0.03582 Eigenvalues --- 0.03756 0.04242 0.04267 0.04769 0.05409 Eigenvalues --- 0.05571 0.05790 0.06301 0.06503 0.07220 Eigenvalues --- 0.07328 0.07951 0.08117 0.09942 0.10630 Eigenvalues --- 0.10737 0.10996 0.11242 0.11462 0.11676 Eigenvalues --- 0.11875 0.11969 0.11997 0.12084 0.12788 Eigenvalues --- 0.14168 0.14792 0.15395 0.15718 0.16195 Eigenvalues --- 0.17638 0.17861 0.18076 0.18192 0.18907 Eigenvalues --- 0.19219 0.19512 0.20317 0.21014 0.21631 Eigenvalues --- 0.22586 0.23622 0.24050 0.24488 0.26423 Eigenvalues --- 0.26844 0.28022 0.28562 0.29542 0.30262 Eigenvalues --- 0.31186 0.31841 0.32398 0.34991 0.35260 Eigenvalues --- 0.35436 0.36059 0.36668 0.37034 0.37325 Eigenvalues --- 0.37368 0.37532 0.37724 0.37823 0.37982 Eigenvalues --- 0.38103 0.38316 0.38729 0.38877 0.39158 Eigenvalues --- 0.40070 0.40248 0.41184 0.41531 0.43680 Eigenvalues --- 0.43930 0.44056 0.45005 0.46749 0.46842 Eigenvalues --- 0.47326 0.47975 0.48673 0.49326 0.52440 Eigenvalues --- 0.52897 0.53208 0.53633 0.54056 0.54473 Eigenvalues --- 0.58105 0.62645 1.27916 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 0.00000 0.00000 -0.00000 -0.00000 3.33868 R2 3.17037 -0.00000 0.00000 -0.00000 -0.00000 3.17037 R3 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R4 2.60167 0.00000 0.00000 0.00000 0.00000 2.60167 R5 1.82361 0.00000 0.00000 0.00000 0.00000 1.82361 R6 2.66060 0.00000 0.00000 -0.00000 -0.00000 2.66060 R7 2.56485 0.00000 0.00000 0.00000 0.00000 2.56485 R8 2.49016 0.00000 0.00000 0.00000 0.00000 2.49016 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 -0.00000 0.00000 -0.00000 -0.00000 2.48889 R11 2.53986 -0.00000 0.00000 -0.00000 -0.00000 2.53986 R12 2.71936 -0.00000 0.00000 -0.00000 -0.00000 2.71936 R13 2.53274 -0.00000 0.00000 -0.00000 -0.00000 2.53274 R14 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R15 2.19012 0.00000 0.00000 0.00000 0.00000 2.19012 R16 2.03583 0.00000 0.00000 0.00000 0.00000 2.03583 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92173 0.00000 0.00000 -0.00000 -0.00000 2.92173 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R21 2.94013 -0.00000 0.00000 -0.00000 -0.00000 2.94013 R22 2.78195 0.00000 0.00000 0.00000 0.00000 2.78195 R23 2.63454 0.00000 0.00000 0.00000 0.00000 2.63454 R24 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R25 2.61314 -0.00000 0.00000 -0.00000 -0.00000 2.61314 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R28 2.61598 -0.00000 0.00000 -0.00000 -0.00000 2.61598 R29 2.05226 -0.00000 0.00000 -0.00000 -0.00000 2.05226 R30 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R31 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R32 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.03608 0.00000 0.00000 -0.00000 -0.00000 2.03608 R35 2.77339 0.00000 0.00000 0.00000 0.00000 2.77339 R36 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R37 2.64202 0.00000 0.00000 0.00000 0.00000 2.64202 R38 2.61225 0.00000 0.00000 -0.00000 -0.00000 2.61225 R39 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R40 2.64062 -0.00000 0.00000 -0.00000 -0.00000 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 R42 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61013 0.00000 0.00000 0.00000 0.00000 2.61013 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 A5 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A6 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A7 2.25359 0.00000 0.00000 -0.00000 -0.00000 2.25359 A8 1.95730 -0.00000 0.00000 0.00000 0.00000 1.95730 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15087 0.00000 0.00000 -0.00000 -0.00000 2.15087 A11 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A12 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A13 2.21959 -0.00000 0.00000 -0.00000 -0.00000 2.21959 A14 2.13908 -0.00000 0.00000 0.00000 0.00000 2.13908 A15 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.91745 0.00000 0.00000 -0.00000 -0.00000 1.91745 A18 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A20 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A21 1.83145 -0.00000 0.00000 0.00000 0.00000 1.83145 A22 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A23 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A24 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A25 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A26 1.85587 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-0.00000 2.04279 A45 2.01399 -0.00000 0.00000 -0.00000 -0.00000 2.01399 A46 1.96817 0.00000 0.00000 -0.00000 -0.00000 1.96817 A47 2.19328 0.00000 0.00000 0.00000 0.00000 2.19328 A48 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A50 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A51 2.22997 0.00000 0.00000 0.00000 0.00000 2.22997 A52 1.99351 0.00000 0.00000 -0.00000 -0.00000 1.99351 A53 2.10095 0.00000 0.00000 -0.00000 -0.00000 2.10095 A54 2.18869 -0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A56 2.07884 0.00000 0.00000 -0.00000 -0.00000 2.07884 A57 2.08342 -0.00000 0.00000 -0.00000 -0.00000 2.08342 A58 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A59 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A60 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A61 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A62 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A63 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A64 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A67 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A68 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A73 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D2 3.08084 0.00000 0.00000 0.00000 0.00000 3.08084 D3 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D5 -2.84919 0.00000 0.00000 0.00000 0.00000 -2.84919 D6 -0.76903 0.00000 0.00000 0.00000 0.00000 -0.76903 D7 1.31398 -0.00000 0.00000 0.00000 0.00000 1.31398 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D10 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D11 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D12 -0.01283 0.00000 0.00000 0.00000 0.00000 -0.01283 D13 -3.04065 0.00000 0.00000 0.00000 0.00000 -3.04065 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12782 D16 0.01602 -0.00000 0.00000 -0.00000 -0.00000 0.01602 D17 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12846 D18 3.03148 -0.00000 0.00000 -0.00000 -0.00000 3.03148 D19 -0.11300 -0.00000 0.00000 -0.00000 -0.00000 -0.11300 D20 1.75898 -0.00000 0.00000 -0.00000 -0.00000 1.75898 D21 -0.34861 -0.00000 0.00000 -0.00000 -0.00000 -0.34862 D22 -2.44121 -0.00000 0.00000 -0.00000 -0.00000 -2.44121 D23 -1.24447 -0.00000 0.00000 -0.00000 -0.00000 -1.24447 D24 2.93113 -0.00000 0.00000 -0.00000 -0.00000 2.93113 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08120 -0.00000 0.00000 -0.00000 -0.00000 -3.08120 D28 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21169 0.00000 0.00000 0.00000 0.00000 1.21169 D31 -0.89044 0.00000 0.00000 0.00000 0.00000 -0.89044 D32 -2.94694 0.00000 0.00000 0.00000 0.00000 -2.94694 D33 -2.99346 -0.00000 0.00000 0.00000 0.00000 -2.99346 D34 1.18759 0.00000 0.00000 0.00000 0.00000 1.18759 D35 -0.86891 0.00000 0.00000 0.00000 0.00000 -0.86891 D36 -0.88895 -0.00000 0.00000 0.00000 0.00000 -0.88895 D37 -2.99109 0.00000 0.00000 0.00000 0.00000 -2.99109 D38 1.23560 0.00000 0.00000 0.00000 0.00000 1.23560 D39 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D40 -3.12343 -0.00000 0.00000 0.00000 0.00000 -3.12343 D41 1.95890 -0.00000 0.00000 0.00000 0.00000 1.95890 D42 -1.09587 -0.00000 0.00000 0.00000 0.00000 -1.09587 D43 -2.21032 0.00000 0.00000 0.00000 0.00000 -2.21032 D44 1.01809 0.00000 0.00000 0.00000 0.00000 1.01809 D45 0.10454 -0.00000 0.00000 -0.00000 -0.00000 0.10454 D46 -3.02682 -0.00000 0.00000 -0.00000 -0.00000 -3.02682 D47 -1.94592 -0.00000 0.00000 -0.00000 -0.00000 -1.94592 D48 1.20591 -0.00000 0.00000 -0.00000 -0.00000 1.20591 D49 2.24318 -0.00000 0.00000 -0.00000 -0.00000 2.24317 D50 -0.88818 -0.00000 0.00000 -0.00000 -0.00000 -0.88818 D51 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D52 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D53 -0.02857 -0.00000 0.00000 -0.00000 -0.00000 -0.02857 D54 3.05202 0.00000 0.00000 -0.00000 -0.00000 3.05202 D55 0.04059 0.00000 0.00000 0.00000 0.00000 0.04059 D56 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D57 -3.01561 -0.00000 0.00000 0.00000 0.00000 -3.01561 D58 0.07896 -0.00000 0.00000 0.00000 0.00000 0.07896 D59 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D60 -0.05259 -0.00000 0.00000 -0.00000 -0.00000 -0.05259 D61 0.05327 -0.00000 0.00000 0.00000 0.00000 0.05327 D62 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D63 -3.10144 -0.00000 0.00000 0.00000 0.00000 -3.10144 D64 0.08432 -0.00000 0.00000 0.00000 0.00000 0.08432 D65 0.08796 0.00000 0.00000 0.00000 0.00000 0.08796 D66 -3.00947 0.00000 0.00000 0.00000 0.00000 -3.00947 D67 -0.03858 -0.00000 0.00000 -0.00000 -0.00000 -0.03858 D68 3.05660 0.00000 0.00000 -0.00000 -0.00000 3.05660 D69 3.04875 0.00000 0.00000 -0.00000 -0.00000 3.04875 D70 -0.04450 0.00000 0.00000 -0.00000 -0.00000 -0.04450 D71 0.08658 -0.00000 0.00000 0.00000 0.00000 0.08658 D72 -3.11451 0.00000 0.00000 0.00000 0.00000 -3.11451 D73 -3.06511 -0.00000 0.00000 -0.00000 -0.00000 -3.06511 D74 0.01700 -0.00000 0.00000 0.00000 0.00000 0.01700 D75 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D76 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D77 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D78 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D79 -3.08768 -0.00000 0.00000 -0.00002 -0.00002 -3.08770 D80 0.05497 -0.00000 0.00000 -0.00002 -0.00002 0.05496 D81 0.06434 -0.00000 0.00000 -0.00002 -0.00002 0.06432 D82 -3.07619 -0.00000 0.00000 -0.00002 -0.00002 -3.07621 D83 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D84 0.00776 -0.00000 0.00000 -0.00000 -0.00000 0.00776 D85 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D86 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D94 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D97 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.128328D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6777 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3487 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4079 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3403 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3333 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5461 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.088 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5559 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4721 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.392 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3843 -DE/DX = 0.0 ! ! R29 R(18,35) 1.086 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3657 -DE/DX = 0.0 ! ! R31 R(21,22) 1.377 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0774 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4676 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.972 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2488 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4929 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2759 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7702 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7214 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.121 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1449 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1876 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2359 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5749 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2662 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1733 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5603 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5948 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6411 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8616 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4622 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1787 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1074 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9341 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8503 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1248 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9616 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.727 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3338 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8915 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7412 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1867 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3513 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5813 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.977 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1383 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6832 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1239 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4903 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7914 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6672 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.8448 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.6179 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.579 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.749 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5612 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0431 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3933 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7679 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6655 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4904 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8937 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3375 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7678 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2198 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3754 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4024 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5199 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.109 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3711 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5166 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7808 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7021 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6656 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3172 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0172 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2546 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8361 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9093 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6192 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9782 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4026 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5727 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1394 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2878 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.016 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9809 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3289 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5191 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1161 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7642 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2468 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0623 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2856 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1842 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7275 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.651 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5236 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7351 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2162 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.211 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9178 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2473 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.6908 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4743 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7819 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9742 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8708 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3027 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9412 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0446 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4575 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5396 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3734 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8393 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.425 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0186 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8472 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5128 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0436 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.785 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9332 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3767 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7947 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9339 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.9596 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2367 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.789 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.6418 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3325 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.9896 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4239 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.493 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.0934 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5244 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8892 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8378 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3333 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6369 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8676 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.3258 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6314 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.7816 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.524 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6855 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.013 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0523 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6462 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6994 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8311 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0396 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4299 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2102 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1305 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6804 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5497 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.9606 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.448 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6176 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9738 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1183 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5529 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4975 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0629 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9121 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.1488 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6855 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.2536 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8183 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4448 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1206 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6162 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8284 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0898 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1121 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9698 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0376 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9637 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7047 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2215 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0553 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9619 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8711 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1117 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0638 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9535 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0044 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0206 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9378 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9371 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.580198D+01 0.147472D+02 0.491912D+02 x 0.373674D+00 0.949785D+00 0.316814D+01 y -0.447366D+01 -0.113709D+02 -0.379293D+02 z 0.367555D+01 0.934232D+01 0.311626D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.640960D+03 0.949805D+02 0.105680D+03 aniso 0.100600D+04 0.149074D+03 0.165867D+03 xx 0.220975D+03 0.327451D+02 0.364339D+02 yx -0.627432D+02 -0.929758D+01 -0.103450D+02 yy 0.527346D+03 0.781446D+02 0.869476D+02 zx 0.219064D+02 0.324619D+01 0.361187D+01 zy -0.309704D+03 -0.458934D+02 -0.510633D+02 zz 0.117456D+04 0.174052D+03 0.193659D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.57252172 17.86119191 1.77823800 9 -0.11654495 10.89950919 -9.06161884 9 5.63056193 19.37816753 -8.54876418 8 4.91463867 14.66462818 -2.16697694 1 3.13435754 14.27736340 -2.08838339 7 9.36453337 9.99517802 -6.64158533 7 9.24950597 13.90829195 -8.33889477 7 8.85977753 14.00747704 -5.81698994 7 2.95937097 22.15788516 -0.51718273 7 -1.66014005 34.21958554 5.68694043 6 9.54868158 11.46901726 -8.73259958 6 8.91313384 11.66094900 -4.84649801 6 8.20702659 16.35177895 -4.60328998 6 5.33599647 16.47080370 -4.07458996 6 3.83727797 15.84411420 -6.52520126 6 2.43476604 13.61886729 -6.67362385 6 1.22800581 13.06033700 -8.92312396 6 1.27827763 14.69747232 -10.98145860 6 2.73299927 16.86854388 -10.86487542 6 4.00197051 17.35292269 -8.67035610 6 4.53650424 19.01998747 -3.29888217 6 3.68684078 19.77209046 -0.95711722 6 2.55871912 20.37505627 3.42260866 6 2.33620117 22.53125238 1.89540948 6 1.48186281 25.02644959 2.75318062 6 0.93282119 25.49989336 5.29185741 6 0.12398803 27.86342041 6.05564719 6 -0.14413539 29.79240924 4.27239468 6 0.40406073 29.33865426 1.72780783 6 1.21063609 26.97019707 0.98440646 6 -0.98068282 32.23619275 5.05359330 1 9.92582178 10.72750493 -10.59069902 1 8.62312735 11.28782770 -2.86895473 1 2.34261095 12.27456902 -5.14263569 1 0.09506451 14.24221207 -12.59531592 1 4.59939926 20.48541359 -4.71987079 1 2.15275013 20.20781203 5.41078079 1 1.13856340 24.03302397 6.69624997 1 -0.29761527 28.22293613 8.01952891 1 0.19452101 30.83585337 0.35678447 1 1.63775224 26.59678997 -0.97539813 1 8.76852782 17.87394482 -5.85148362 1 9.19683889 16.50822964 -2.80810698 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.580198D+01 0.147472D+02 0.491912D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.580198D+01 0.147472D+02 0.491912D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.640960D+03 0.949805D+02 0.105680D+03 aniso 0.100600D+04 0.149074D+03 0.165867D+03 xx 0.219807D+03 0.325720D+02 0.362412D+02 yx -0.590622D+02 -0.875211D+01 -0.973804D+01 yy 0.606679D+03 0.899006D+02 0.100028D+03 zx -0.554792D+01 -0.822117D+00 -0.914728D+00 zy 0.375291D+03 0.556124D+02 0.618771D+02 zz 0.109639D+04 0.162469D+03 0.180771D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\26-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2336414428,5.3 435768631,7.7622036963\F,-0.1950045207,7.364031078,1.4134990161\F,2.99 23891789,10.1009529729,4.8490707308\O,2.7561727641,5.8990284495,5.0896 119866\H,1.8129292971,5.7079755922,5.0186195072\N,4.877355815,6.224742 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